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527 results on '"Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE)"'

1. Fragmentation Spectra Prediction and DNA Adducts Structural Determination

Author: Peter W. Villalta, Silvia Balbo, Riccardo Spezia, Andrea Carrà, Veronica Macaluso, University of Minnesota [Twin Cities] (UMN), University of Minnesota System, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Minnesota [Twin Cities], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), and Université Paris-Seine-Université Paris-Seine
Subjects: Guanine, Collision-induced dissociation, Electrons, Adductomics, 010402 general chemistry, 01 natural sciences, Molecular physics, Spectral line, Mass Spectrometry, Adduct, DNA Adducts, Fragmentation (mass spectrometry), Isomerism, Structural Biology, DNA adduct, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], Spectroscopy, Density Functional Theory, ComputingMilieux_MISCELLANEOUS, Chemistry, 010401 analytical chemistry, Tautomer, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Fragmentation prediction, Mobile proton model, Mass spectrum, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract: International audience; In this work, chemical dynamics simulations were optimized and used to predict fragmentation mass spectra for DNA adduct structural determination. O6-methylguanine (O6-Me-G) was used as a simple model adduct to calculate theoretical spectra for comparison with measured high-resolution fragmentation data. An automatic protocol was established to consider the different tautomers accessible at a given energy and obtain final theoretical spectra by insertion of an initial tautomer. In the work reported here, the most stable tautomer was chosen as the initial structure, but in general, any structure could be considered. Allowing for the formation of the various possible tautomers during simulation calculations was found to be important to getting a more complete fragmentation spectrum. The calculated theoretical results reproduce the experimental peaks such that it was possible to determine reaction pathways and product structures. The calculated tautomerization network was crucial to correctly identifying all the observed ion peaks, showing that a mobile proton model holds not only for peptide fragmentation but also for nucleobases. Finally, first principles results were compared to simple machine learning fragmentation models.
Published: 2019
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2. F-actin mechanics control spindle centring in the mouse zygote

Author: Nir S. Gov, Marie-Emilie Terret, Raphaël Voituriez, Cécile Sykes, Agathe Chaigne, Clément Campillo, Marie-Hélène Verlhac, Centre interdisciplinaire de recherche en biologie (CIRB), Labex MemoLife, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Collège de France (CdF (institution))-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Laboratory for Molecular Cell Biology, University College of London [London] (UCL), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique Théorique de la Matière Condensée (LPTMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Departments of Chemical Physics, Weizmann Institute of Science [Rehovot, Israël], Physico-Chimie-Curie (PCC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut Curie [Paris]-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), HAL-UPMC, Gestionnaire, Collège de France (CdF)-Institut National de la Santé et de la Recherche Médicale (INSERM)-PSL Research University (PSL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Weizmann Institute of Science, Centre National de la Recherche Scientifique (CNRS)-Institut Curie-Université Pierre et Marie Curie - Paris 6 (UPMC), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Collège de France (CdF (institution))-École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Collège de France (CdF (institution))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut Curie [Paris]-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Jean Perrin (LJP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Biologie Paris Seine (IBPS), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut Weizmann, and Department of Chemical Physics
Subjects: Male, 0301 basic medicine, Cell biology, Cell division, [SDV]Life Sciences [q-bio], [PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], Science, Biophysics, General Physics and Astronomy, Fertilization in Vitro, Spindle Apparatus, [SDV.BC]Life Sciences [q-bio]/Cellular Biology, macromolecular substances, Biology, Article, General Biochemistry, Genetics and Molecular Biology, Mice, 03 medical and health sciences, medicine, Animals, [SDV.BC] Life Sciences [q-bio]/Cellular Biology, Actin, ComputingMilieux_MISCELLANEOUS, Multidisciplinary, Zygote, Pronucleus, [PHYS.PHYS.PHYS-BIO-PH] Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], General Chemistry, Mechanics, Oocyte, Spermatozoa, Actins, Spindle apparatus, Biological sciences, 030104 developmental biology, medicine.anatomical_structure, Centrosome, Oocytes, Astral microtubules
Abstract: Mitotic spindle position relies on interactions between astral microtubules nucleated by centrosomes and a rigid cortex. Some cells, such as mouse oocytes, do not possess centrosomes and astral microtubules. These cells rely only on actin and on a soft cortex to position their spindle off-centre and undergo asymmetric divisions. While the first mouse embryonic division also occurs in the absence of centrosomes, it is symmetric and not much is known on how the spindle is positioned at the exact cell centre. Using interdisciplinary approaches, we demonstrate that zygotic spindle positioning follows a three-step process: (1) coarse centring of pronuclei relying on the dynamics of an F-actin/Myosin-Vb meshwork; (2) fine centring of the metaphase plate depending on a high cortical tension; (3) passive maintenance at the cell centre. Altogether, we show that F-actin-dependent mechanics operate the switch between asymmetric to symmetric division required at the oocyte to embryo transition., How the mitotic spindle is positioned in the centre of the cell during the first mitotic division is not clear. Here Chaigne et al. show that the pronucleus coarsely centres using F-actin/Myosin-Vb dynamics, and the metaphase plate is finely centred by an F-actin cage influenced by high cortical tension.
Published: 2016
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3. Interplay between membrane tension and the actin cytoskeleton determines shape changes

Author: Camille Simon, Valentina Caorsi, Cécile Sykes, Clément Campillo, Langues et civilisations à tradition orale (LACITO), Université Sorbonne Nouvelle - Paris 3-Institut National des Langues et Civilisations Orientales (Inalco)-Centre National de la Recherche Scientifique (CNRS), Institut des Nanosciences de Paris (INSP), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Physico-Chimie-Curie (PCC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut Curie-Centre National de la Recherche Scientifique (CNRS), Laboratoire Physico-Chimie Curie [Institut Curie] (PCC), Institut Curie [Paris]-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE)
Subjects: 0301 basic medicine, [PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], Sus scrofa, Biophysics, macromolecular substances, Membrane tension, Biophysical Phenomena, Cell membrane, 03 medical and health sciences, Mice, 0302 clinical medicine, Structural Biology, Actin dynamics, medicine, Animals, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], Cytoskeleton, Molecular Biology, Cell Shape, Actin, ComputingMilieux_MISCELLANEOUS, [PHYS]Physics [physics], Liposome, Chemistry, Cell Membrane, Cell Biology, [PHYS.MECA]Physics [physics]/Mechanics [physics], Actin cytoskeleton, Actin Cytoskeleton, 030104 developmental biology, Membrane, medicine.anatomical_structure, [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft], 030217 neurology & neurosurgery
Abstract: International audience; The ability of mammalian cells to deform their membrane relies on the action of the cytoskeleton. In particular, the dynamics of the actin cytoskeleton, assembling at the plasma membrane, plays a crucial role in controlling cell shape. Many proteins are involved to ensure proper growth of the actin network at the cell membrane. The detailed structure of this network regulates the force that is necessary for membrane deformation. We address here how the presence of capping proteins, which limit the length of actin filaments and thus affects network topology, influences membrane shape. We use a system of liposomes, activated to polymerize actin at their surface, and placed in a mixture of purified proteins that reconstitutes actin dynamics. Our system also allows the variation of membrane tension by deflating the liposomes. We show that membrane deformations are clearly favored in the presence of capping proteins in the actin network. Moreover, in the absence of capping proteins, membrane deformations appear only when the liposomes are deflated. Our results unveil that the interplay between membrane tension and actin network structure and dynamics governs cell shape.
Published: 2018
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4. Processes at nanopores and bio-nanointerfaces: general discussion

Author: Yi-Tao Long, Gourav Bhattacharya, Kim McKelvey, Wolfgang Schuhmann, Yi-Lun Ying, Lane A. Baker, Richard M. Crooks, Yanfang Wu, Chrys. O. Chikere, Michael V. Mirkin, Martin A. Edwards, Julie V. Macpherson, Paul W. Bohn, Naren Das, Henry S. White, Liping Wen, Frédéric Kanoufi, Christine Kranz, Juan Pelta, Cyril O. Ehi-Eromosele, Christophe Antoine, Hang Ren, Wojciech Nogala, Zuzanna S. Siwy, Qiong Cai, Lei Jiang, Katherine A. Willets, Zhong-Qun Tian, Jennifer A. Rudd, Hassan Alzahrani, Niklas Ermann, Sebastien Balme, Patrick R. Unwin, Richard J. Nichols, Institut Européen des membranes (IEM), Université de Montpellier (UM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS), Respiratory Epidemiology and Public Health, Imperial College London-Royal Brompton Hospital-National Heart and Lung Institute [UK], Sir AlisterHardyFoundationforOceanScience, TheLaboratory,CitadelHill,PlymouthPL12PB,UK, Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7), Universität Ulm - Ulm University [Ulm, Allemagne], Sch Biol & Chem Sci, Queen Mary University of London (QMUL), Electrode Processes, Intitute of Physical Chemistry, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Department of Analytical Chemistry, Ruhr-Universität Bochum [Bochum], Department of Materials Sciences and Engineering, State University of New York (SUNY), Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM), Université Paris Diderot - Paris 7 (UPD7)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), and Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Nanopore, Materials science, [CHIM]Chemical Sciences, Nanotechnology, 02 engineering and technology, Physical and Theoretical Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 0210 nano-technology, 01 natural sciences, ComputingMilieux_MISCELLANEOUS, 0104 chemical sciences
Abstract: International audience
Published: 2018
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5. Corrosion at the carbon steel-clay borehole water interface under anoxic alkaline and fluctuating temperature conditions

Author: Marc Labat, Yannick Linard, Michel L. Schlegel, Eddy Foy, Cécile Blanc, Sylvie Daumas, Sophia Necib, Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Agence Nationale pour la Gestion des Déchets Radioactifs (ANDRA), CFG Servives (CFG Servives), CFG services, Institut méditerranéen d'océanologie (MIO), Institut de Recherche pour le Développement (IRD)-Aix Marseille Université (AMU)-Institut national des sciences de l'Univers (INSU - CNRS)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Archéomatériaux et Prévision de l'Altération (LAPA - UMR 3685), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANDRA and EDF, Service d'études analytiques et de réactivité des surfaces ( SEARS ), Département de Physico-Chimie ( DPC ), Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement ( LAMBE - UMR 8587 ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université de Cergy Pontoise ( UCP ), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne ( UEVE ) -Centre National de la Recherche Scientifique ( CNRS ) -Université Paris-Saclay, Agence Nationale pour la Gestion des Déchets Radioactifs ( ANDRA ), CFG Servives ( CFG Servives ), Institut de Recherche pour le Développement ( IRD ), Laboratoire Archéomatériaux et Prévision de l'Altération ( LAPA - UMR 3685 ), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) ( NIMBE UMR 3685 ), Institut Rayonnement Matière de Saclay ( IRAMIS ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ) -Institut Rayonnement Matière de Saclay ( IRAMIS ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut Rayonnement Matière de Saclay (IRAMIS), and Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
Subjects: Materials science, Sulfide, Carbon steel, 020209 energy, General Chemical Engineering, 02 engineering and technology, engineering.material, Corrosion, Cathodic protection, Siderite, chemistry.chemical_compound, Nuclear waste repository, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Silicate minerals, 0202 electrical engineering, electronic engineering, information engineering, General Materials Science, Anoxic, chemistry.chemical_classification, Metallurgy, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, 021001 nanoscience & nanotechnology, Anoxic waters, 6. Clean water, Fe-silicate, chemistry, [ CHIM.MATE ] Chemical Sciences/Material chemistry, engineering, Clay, [ CHIM.ANAL ] Chemical Sciences/Analytical chemistry, 0210 nano-technology, Layer (electronics)
Abstract: International audience; Coupons of carbon steel were corroded in situ in anoxic clay porewater under slightly alkaline conditions. Sample damage was less than 1 $\mu$m for 9 months at 85 °C only, and corrosion interfaces were covered by a thin, protective layer of Fe-silicate. The damage was more significant for samples exposed to room temperature transients (up to 38 μm for two years), and the long-term surface differentiated in cathodic (Fe-silicate covered) areas and anodic crevices filled with siderite, chukanovite, $\beta$-Fe$_2$(OH)$_3$Cl, and covered by tubercles. Sulfide compounds were detected, and were related to the metabolism of sulfate-reducing prokaryotes detected by microbiological techniques.
Published: 2018
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6. Characterization of Renal Injury and Inflammation in an Experimental Model of Intravascular Hemolysis

Author: Merle, Nicolas, Grunenwald, Anne, Figueres, Marie-Lucile, Chauvet, Sophie, Daugan, Marie, Knockaert, Samantha, Robe-Rybkine, Tania, Noe, Remi, May, Olivia, Frimat, Marie, Brinkman, Nathan, Gentinetta, Thomas, Miescher, Sylvia, Houillier, Pascal, Legros, Véronique, Gonnet, Florence, Blanc-Brude, Olivier, Rabant, Marion, Daniel, Régis, Dimitrov, Jordan, Roumenina, Lubka, Centre de Recherche des Cordeliers (CRC (UMR_S_1138 / U1138)), École pratique des hautes études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Sorbonne Université (SU), Hôpital Européen Georges Pompidou [APHP] (HEGP), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO), Lille Inflammation Research International Center - U 995 (LIRIC), Institut Pasteur de Lille, Réseau International des Instituts Pasteur (RIIP)-Réseau International des Instituts Pasteur (RIIP)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Lille-Centre Hospitalier Régional Universitaire [Lille] (CHRU Lille), CSL Behring, Service de Physiologie [Georges-Pompidou], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpital Européen Georges Pompidou [APHP] (HEGP), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Université Paris Descartes - Paris 5 (UPD5), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Paris-Centre de Recherche Cardiovasculaire (PARCC - UMR-S U970), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM), CHU Necker - Enfants Malades [AP-HP], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP), ANR-15-CE15-0001,INFLACOMP,Inflammation et lésions endothéliales induites par le Complément et l'hémolyse(2015), ANR-12-JSV1-0006,PIKinART,Role de la phosphoinositide 3-kinase dans les pathologies artérielles: une cible pharmacologique prometteuse(2012), ANR-11-IDEX-0005,USPC,Université Sorbonne Paris Cité(2011), École pratique des hautes études (EPHE)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Sorbonne Université (SU), Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées, Institut de Biologie du Développement de Marseille (IBDM), Aix Marseille Université (AMU)-Collège de France (CdF)-Centre National de la Recherche Scientifique (CNRS), Centre Hospitalier Régional Universitaire [Lille] (CHRU Lille), Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpital Européen Georges Pompidou [APHP] (HEGP), Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Université Paris Descartes - Paris 5 (UPD5), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Centre de Recherche Cardiovasculaire de Lariboisiere, Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM), ANR-15-CE15-0001,INFLACOMP,Inflammation et lésions endothéliales induites par le Complément et l’hémolyse(2015), ANR-11-IDEX-0005-02/11-IDEX-0005,USPC,USPC(2011), École Pratique des Hautes Études (EPHE), Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO), Lille Inflammation Research International Center (LIRIC), Réseau International des Instituts Pasteur (RIIP)-Réseau International des Instituts Pasteur (RIIP)-Centre Hospitalier Régional Universitaire [Lille] (CHRU Lille)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Lille, Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Université Paris Descartes - Paris 5 (UPD5), Université Paris Descartes - Paris 5 (UPD5)-Hôpital Européen Georges Pompidou [APHP] (HEGP), and Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpitaux Universitaires Paris Ouest - Hôpitaux Universitaires Île de France Ouest (HUPO)-Institut National de la Santé et de la Recherche Médicale (INSERM)
Subjects: Erythrocytes, hemopexin, Immunology, endothelial activation, Kidney, phenylhydrazine, [SDV.IMM.II]Life Sciences [q-bio]/Immunology/Innate immunity, [SDV.MHEP.UN]Life Sciences [q-bio]/Human health and pathology/Urology and Nephrology, Mice, Lipocalin-2, Human Umbilical Vein Endothelial Cells, Animals, Humans, Hepatitis A Virus Cellular Receptor 1, Vascular Diseases, heme, Cells, Cultured, Original Research, Acute Kidney Injury, Phenylhydrazines, Mice, Inbred C57BL, Disease Models, Animal, Ki-67 Antigen, inflammation, kidney injury, Female, hemolysis, E-Selectin, Biomarkers, experimental model of intravascular hemolysis
Abstract: International audience; Intravascular erythrocyte destruction, accompanied by the release of pro-oxidative and pro-inflammatory components hemoglobin and heme, is a common event in the pathogenesis of numerous diseases with heterogeneous etiology and clinical features. A frequent adverse effect related to massive hemolysis is the renal injury and inflammation. Nevertheless, it is still unclear whether heme––a danger-associated molecular pattern––and ligand for TLR4 or upstream hemolysis-derived products are responsible for these effects. Well-characterized animal models of hemolysis with kidney impairment are needed to investigate how hemolysis drives kidney injury and to test novel therapeutic strategies. Here, we characterized the pathological processes leading to acute kidney injury and inflammation during massive intravascular hemolysis, using a mouse model of phenylhydrazine (PHZ)-triggered erythrocyte destruction. We observed profound changes in mRNA levels for markers of tubular damage (Kim-1, NGAL) and regeneration (indirect marker of tubular injury, Ki-67), and tissue and vascular inflammation (IL-6, E-selectin, P-selectin, ICAM-1) in kidneys of PHZ-treated mice, associated with ultrastructural signs of tubular injury. Moreover, mass spectrometry revealed presence of markers of tubular damage in urine, including meprin-α, cytoskeletal keratins, α-1-antitrypsin, and α-1-microglobulin. Signs of renal injury and inflammation rapidly resolved and the renal function was preserved, despite major changes in metabolic parameters of PHZ-injected animals. Mechanistically, renal alterations were largely heme-independent, since injection of free heme could not reproduce them, and scavenging heme with hemopexin in PHZ-administered mice could not prevent them. Reduced overall health status of the mice suggested multiorgan involvement. We detected amylasemia and amylasuria, two markers of acute pancreatitis. We also provide detailed characterization of renal manifestations associated with acute intravascular hemolysis, which may be mediated by hemolysis-derived products upstream of heme release. This analysis provides a platform for further investigations of hemolytic diseases and associated renal injury and the evaluation of novel therapeutic strategies that target intravascular hemolysis.
Published: 2018
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7. Energy conversion at nanointerfaces: general discussion

Author: Dongping Zhan, Christine Kranz, Andrea Vezzoli, Hassan Alzahrani, Chuan Zhao, Alina Galeyeva, Wolfgang Schuhmann, Frédéric Kanoufi, Thomas J. P. Hersbach, Kim McKelvey, Richard M. Crooks, Zhugen Yang, Patrick R. Unwin, Robert Hillman, Yanfang Wu, Katherin Willets, Chrys. O. Chikere, Yi-Tao Long, Tobias Löffler, Cameron Luke Bentley, Shelley D. Minteer, Paul W. Bohn, Marc T. M. Koper, Zhong-Qun Tian, Jennifer A. Rudd, Juan Pelta, Denis Öhl, Richard J. Nichols, Cyril O. Ehi-Eromosele, Daniel Commandeur, Julie V. Macpherson, Wojciech Nogala, Andrew G. Ewing, Hang Ren, Michael V. Mirkin, Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7), Universität Ulm - Ulm University [Ulm, Allemagne], Sch Biol & Chem Sci, Queen Mary University of London (QMUL), Electrode Processes, Intitute of Physical Chemistry, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Department of Analytical Chemistry, Ruhr-Universität Bochum [Bochum], School of Chemistry, The University of Sydney, The University of Sydney, Université Paris Diderot - Paris 7 (UPD7)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE)
Subjects: Materials science, MEDLINE, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Engineering physics, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Energy transformation, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2018
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8. Application of the multi-site ion exchanger model to the sorption of Sr and Cs on natural clayey sandstone

Author: Catherine Beaucaire, Christelle Latrille, Aubéry Wissocq, CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-CY Cergy Paris Université (CY), This work was financially supported by CEA, CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE)
Subjects: [PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th], smectite, Mineralogy, chemistry.chemical_element, 010501 environmental sciences, engineering.material, [PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex], 010502 geochemistry & geophysics, 01 natural sciences, Adsorption, Geochemistry and Petrology, cesium, Environmental Chemistry, strontium, 0105 earth and related environmental sciences, ion exchange model, Strontium, Mineral, sorption, Ion exchange, Sorption, Pollution, illite, chemistry, 13. Climate action, Soil water, Illite, engineering, Clay minerals
Abstract: International audience; To ensure the environmental monitoring of nuclear sites, sorption models enabling the prediction of contaminant migration (such as $^{90}$Sr and $^{137}$Cs) in soils, sediments and aquifers need to be developed. This paper aims 1) at developing a database containing the sorption properties of the pure mineral phases commonly encountered in natural environments and 2) at using this database in a multi-site ion exchange model to be applied on natural sediments. In addition to some raw adsorption data issued from literature, different sorption experiments of Sr and Cs, on pure illite and smectite, in competition with calcium were carried out, as a function of pH and as well as concentrations of Sr and Cs. These sorption data were interpreted using a multi-site ion-exchange model and contributed to the elaboration of a thermodynamic database gathering the retention properties of illite and smectite (site capacities and selectivity coefficients) towards Cs$^+$, Sr$^{2+}$, H$^+$ and Ca$^{2+}$. A multi-site ion exchange model based on the mixture of pure mineral phases (illite and smectite) was successfully applied to simulate the Sr and Cs behavior in a natural clayey sandstone, indicating that the additivity of retention properties of the minerals constituting the sediment can be verified.
Published: 2018
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9. Electrochemical Behavior of Stainless Steels for Sudomotor Dysfunction Applications

Author: Armelle Ringuedé, Mamie Sancy, Michel Cassir, N. Vejar, José H. Zagal, X. Gonzalez, Virginie Lair, Sophie Griveau, Fethi Bedioui, Amandine Calmet, Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (LECIME - UMR 7575) (LECIME), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC), Laboratoire d'Electrochimie et de Chimie Analytique (LECA), Université Pierre et Marie Curie - Paris 6 (UPMC)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Unité de pharmacologie chimique et génétique et d'imagerie (UPCGI - UMR 8151 / UMR_S 1022 ), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), and Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Electrochemistry, 01 natural sciences, 0104 chemical sciences, Analytical Chemistry, Dielectric spectroscopy, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Composite material, 0210 nano-technology, ComputingMilieux_MISCELLANEOUS, Sudomotor dysfunction
Abstract: AISI 304L is used in Sudoscan(TM) technology (Impeto Medical Inc.) for the early diagnosis of small fiber neuropathy caused by type-2 diabetes or cystic fibrosis. In a recent paper, several substitute electrodes were analyzed, among which the biocompatib
Published: 2018
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10. The impact of paper constituents on the efficiency of mechanical strengthening by polyaminoalkylalkoxysilanes

Author: Isabelle Fabre-Francke, Bertrand Lavédrine, Hervé Cheradame, Odile Fichet, Anne-Laurence Dupont, Sabrina Paris-Lacombe, Camille Piovesan, Laboratoire de Physico-chimie des Polymères et des Interfaces (LPPI), Fédération INSTITUT DES MATÉRIAUX DE CERGY-PONTOISE (I-MAT), Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Centre de Recherche pour la Conservation des Collections (CRCC), Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS), Centre de Recherche sur la Conservation (CRC ), Muséum national d'Histoire naturelle (MNHN)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS)-Muséum national d'Histoire naturelle (MNHN)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Centre National de la Recherche Scientifique (CNRS)-Muséum national d'Histoire naturelle (MNHN)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS)-Muséum national d'Histoire naturelle (MNHN)-Ministère de la Culture et de la Communication (MCC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), CY Cergy Paris Université (CY)-CY Cergy Paris Université (CY), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE)
Subjects: Paper, Copolymer networks, Materials science, Polymers and Plastics, Binary mixtures, Alkalinity, Tensile resistance, 02 engineering and technology, Pulp, engineering.material, Plasticity, 010402 general chemistry, 01 natural sciences, Lignin, Inter-fiber bonding, chemistry.chemical_compound, Paper Making, Aminoalkylalkoxysilane copolymer, Deacidification, Tensile Strength, Ultimate tensile strength, Chemical pulp, Chemical Treatment, Composite material, Chemical Pulping, Papermaking, Pulp (paper), Copolymers, Chemical bonds, Additives, Sizing (finishing operation), 021001 nanoscience & nanotechnology, Fillers, Sizing, Folding endurance, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Mechanical strengthening, [CHIM.POLY]Chemical Sciences/Polymers, chemistry, Mechanical pulp, Lignins, engineering, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology
Abstract: International audience; The aim of the research was to evaluate the influence of certain components of paper such as lignin and papermaking additives (fillers and sizing) on the efficiency of a recently proposed treatment for simultaneous deacidification and mechanical strengthening with polyaminosiloxane copolymer networks. Mixed mechanical and chemical pulp papers containing various additives were treated with aminoalkylalkoxysilanes (AAAS) by immersion or by spray. Upon treatment, the deposited alkaline reserve varied from 0.34 to 1.14 mol kg −1 . For all the papers, copolymers formed from binary mixtures of a di- and a tri-functional AAAS provided the best improvement in the mechanical properties, i.e. in the tensile strength and the folding endurance, indicating an increase in the interfiber bonding energy and in the paper flexibility and plasticity, respectively. It was found that fillers had no influence while sizing hampered the efficiency of the treatment. The presence of mechanical pulp was shown to have a significant impact on the effect of the treatments as well by increasing the tensile resistance more than the folding endurance, indicating an increase in the paper rigidity. This observation was attributed to the response of lignin to the treatment.
Published: 2017
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11. Functionalized Solid-State Nanopore Integrated in a Reusable Microfluidic Device for a Better Stability and Nanoparticle Detection

Author: Bruno Le Pioufle, Gilles Patriarche, Juan Pelta, Jean Roman, Olivier Français, Nathalie Jarroux, Laurent Bacri, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Centre de Nanosciences et de Nanotechnologies [Marcoussis] (C2N), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Electronique, Systèmes de communication et Microsystèmes (ESYCOM), Conservatoire National des Arts et Métiers [CNAM] (CNAM), HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-Université Paris-Est Marne-la-Vallée (UPEM)-ESIEE Paris, Systèmes d'Information et d'Analyse Multi-Echelles (SATIE-SIAME), Systèmes et Applications des Technologies de l'Information et de l'Energie (SATIE), École normale supérieure - Cachan (ENS Cachan)-Université Paris-Sud - Paris 11 (UP11)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-École normale supérieure - Rennes (ENS Rennes)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Conservatoire National des Arts et Métiers [CNAM] (CNAM), HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Cachan (ENS Cachan)-Université Paris-Sud - Paris 11 (UP11)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-École normale supérieure - Rennes (ENS Rennes)-Université de Cergy Pontoise (UCP), HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11), Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Université Paris-Est Marne-la-Vallée (UPEM)-ESIEE Paris, Bio-MIcroSystèmes et BioSensors (SATIE-BIOMIS), Systèmes d'Information et d'Analyse Multi-Echelles (SIAME), Université Paris-Seine-Université Paris-Seine-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Cachan (ENS Cachan)-Université Paris-Sud - Paris 11 (UP11)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-École normale supérieure - Rennes (ENS Rennes)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Centre National de la Recherche Scientifique (CNRS)-Systèmes et Applications des Technologies de l'Information et de l'Energie (SATIE), Université Paris-Seine-Université Paris-Seine-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Université Paris-Sud - Paris 11 (UP11)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), École normale supérieure - Rennes (ENS Rennes)-Université Paris-Sud - Paris 11 (UP11)-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Cachan (ENS Cachan)-Université Gustave Eiffel (UNIV GUSTAVE EIFFEL)-École normale supérieure - Rennes (ENS Rennes)-Université Paris-Sud - Paris 11 (UP11)-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Cachan (ENS Cachan)-Université Gustave Eiffel (UNIV GUSTAVE EIFFEL)-Systèmes et Applications des Technologies de l'Information et de l'Energie (SATIE), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Cachan (ENS Cachan)-Université Gustave Eiffel (UNIV GUSTAVE EIFFEL), and Université Paris-Est Marne-la-Vallée (UPEM)-ESIEE Paris-Conservatoire National des Arts et Métiers [CNAM] (CNAM)
Subjects: chemistry.chemical_classification, polymer brush, Materials science, [SDV.BIO]Life Sciences [q-bio]/Biotechnology, Biomolecule, Microfluidics, Nanoparticle, Nanotechnology, 02 engineering and technology, [SDV.BC]Life Sciences [q-bio]/Cellular Biology, 010402 general chemistry, 021001 nanoscience & nanotechnology, Polymer brush, 01 natural sciences, 0104 chemical sciences, solid-state nanopore, Nanopore, Membrane, chemistry, Ionic conductance, General Materials Science, Nanorod, nanopore functionalization, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, 0210 nano-technology
Abstract: International audience; Electrical detection based on single nanopores is an efficient tool to detect biomolecules, particles and study their morphology. Nevertheless the surface of the solid-state membrane supporting the nanopore should be better controlled. Moreover, nanopore should be integrated within microfluidic architecture to facilitate control fluid exchanges. We built a reusable microfluidic system integrating a decorated membran, rendering the drain and refill of analytes and buffers easier. This process enhances strongly ionic conductance of the nanopore and its lifetime. We highlight the reliability of this device by detecting gold nanorods and spherical proteins.
Published: 2017
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12. Pitting corrosion modelling by means of a stochastic cellular automata-based model

Author: Annie Chaussé, Cristian Felipe Pérez-Brokate, Dung Di Caprio, Jacques de Lamare, Damien Féron, Service de la Corrosion et du Comportement des Matériaux dans leur Environnement (SCCME), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Institut de Recherche de Chimie Paris (IRCP), Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Ministère de la Culture (MC)-Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ministère de la Culture (MC)
Subjects: Cellular automata, Materials science, 020209 energy, General Chemical Engineering, Stochastic cellular automata, Pitting, 02 engineering and technology, Electrolyte, Corrosion, Cathodic protection, Electrolytes, Charge transfer, Stochastic cellular automaton, Cathodic reactions, Acid corrosion, 0202 electrical engineering, electronic engineering, information engineering, Pitting corrosion, passivity, General Materials Science, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], ComputingMilieux_MISCELLANEOUS, Macroscopic methods, Electric connectors, Modelling studies, Mesoscopic physics, Stochastic systems, Metallurgy, General Chemistry, Mechanics, 021001 nanoscience & nanotechnology, Random walk, Cellular automaton, Corrosion modelling, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Stochastic models, Electric connections, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology
Abstract: International audience; We use stochastic Cellular Automata (CA) based modelling for corrosion studies at a mesoscopic scale. Physico-chemical phenomena that cannot be satisfactorily described by standard deterministic and macroscopic methods are represented. Materials are described by a 3D lattice where each cell has a state. Phenomena are represented as simple transition rules defining the evolution of the cells with given probabilities. Diffusion in the electrolyte is modelled as a random walk. Charge transfer corresponds to simultaneous anodic and cathodic reactions with special emphasis on their electric connection ensuring electric balance. We study evolution of pitting corrosion in terms of pit size morphology and acidity of the electrolyte. Starting from metal covered by a passive layer with a single defect, a cavity starts growing inside the metal and notably the exterior basic environment delays the dissolution of the protective passive layer. Results are in accordance with published experimental results on pitting corrosion.
Published: 2017
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13. A novel CFHR1-CFHR5 hybrid leads to a familial dominant C3 glomerulopathy

Author: Vijay Kher, Moglie Le Quintrec, Lubka T. Roumenina, Shyam Bihari Bansal, Pranaw Kumar Jha, Rajan Duggal, Véronique Frémeaux-Bacchi, Florence Gonnet, Shambhuprasad Kotresh Togarsimalemath, Sidharth Kumar Sethi, Marie-Agnès Dragon-Durey, Régis Daniel, Complications vasculaires du diabète (CRC - Inserm U1138), Centre de Recherche des Cordeliers (CRC), Université Paris Diderot - Paris 7 (UPD7)-École pratique des hautes études (EPHE)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Diderot - Paris 7 (UPD7)-École pratique des hautes études (EPHE)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM), The Medicity Hospital, Gurgaon, Haryana, India., Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Complément et Maladies (CRC - Inserm U1138), Université Pierre et Marie Curie - Paris 6 (UPMC)-École Pratique des Hautes Études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Pierre et Marie Curie - Paris 6 (UPMC)-École Pratique des Hautes Études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Université Paris Diderot - Paris 7 (UPD7)-École pratique des hautes études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Diderot - Paris 7 (UPD7)-École pratique des hautes études (EPHE), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM), Université Pierre et Marie Curie - Paris 6 (UPMC)-École pratique des hautes études (EPHE), and Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Paris Diderot - Paris 7 (UPD7)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Pierre et Marie Curie - Paris 6 (UPMC)-École pratique des hautes études (EPHE)
Subjects: 0301 basic medicine, Adult, Male, Glomerulonephritis, Membranoproliferative, [SDV]Life Sciences [q-bio], Complement Pathway, Alternative, 030232 urology & nephrology, Complement factor I, Complement C3-C5 Convertases, Biology, Kidney, Complement factor B, 03 medical and health sciences, 0302 clinical medicine, C3 glomerulonephritis, Atypical hemolytic uremic syndrome, medicine, Complement C3b Inactivator Proteins, Humans, complement, Child, Atypical Hemolytic Uremic Syndrome, Sequence Deletion, Genetics, Gene Rearrangement, dense deposit disease, Infant, Gene rearrangement, Complement C3, Complement System Proteins, medicine.disease, 3. Good health, Complement system, Pedigree, 030104 developmental biology, Nephrology, Factor H, Complement Factor H, Alternative complement pathway, Female, complement factor H–related protein, Gene Fusion, CFHR5, Complement Factor B
Abstract: International audience; The intrinsic similarity shared between the members of the complement factor H family, which comprises complement factor H and five complement factor H-related (CFHR) genes, leads to various recombination events. In turn these events lead to deletions of some genes or abnormal proteins, which are found in patients with atypical hemolytic uremic syndrome or C3 glomerulopathies. Here we describe a novel genetic rearrangement generated from a heterozygous deletion spanning 146 Kbp involving multiple CFHR genes leading to a CFHR1-R5 hybrid protein. This deletion was found in four family members presenting with a familial dominant glomerulopathy histologically classified as an overlap of dense deposit disease and C3 glomerulonephritis. Affected patients exhibited permanently low C3 and factor B levels and high amounts of activation fragments sC5b9 and Bb, indicating a systemic alternative pathway dysregulation. The abnormal protein, characterized by Western blot and immunoprecipitation, was shown to circulate in association with CFHR1 and CFHR2, attributable to its two N-terminal dimerization motifs. The presence of this protein is associated with a perturbation of Factor H activity on the C3 convertase decay. Thus, our study highlights the role of CFHRs in the physiopathology of C3 glomerulopathies and stresses the importance of screening CFHRs in all familial C3 glomerulopathies. Such hybrids described till now were always associated with familial forms.
Published: 2017
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14. Hepatitis C virus core protein targets 4E-BP1 expression and phosphorylation and potentiates Myc-induced liver carcinogenesis in transgenic mice

Author: Abdallah, Cosette, Lejamtel, Charlène, Benzoubir, Nassima, Battaglia, Serena, Sidahmed-Adrar, Nazha, Desterke, Christophe, Lemasson, Matthieu, Rosenberg, Arielle R., Samuel, Didier, Bréchot, Christian, Pflieger, Delphine, Le Naour, François, Bourgeade, Marie-Françoise, Agroécologie [Dijon], Institut National de la Recherche Agronomique (INRA)-Université de Bourgogne (UB)-AgroSup Dijon - Institut National Supérieur des Sciences Agronomiques, de l'Alimentation et de l'Environnement, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Pathogénèse et traitement de l'hépatite fulminante et du cancer du foie, Université Paris-Sud - Paris 11 (UP11)-Institut National de la Santé et de la Recherche Médicale (INSERM), Institut André Lwoff, Unité de service de l'Institut André Lwoff (US 33 Inserm), AP-HP Hôpital Paul Brousse [Paris]-Institut André Lwoff [Villejuif] (IAL), Virologie de l'hépatite C (EA 4474), Université Paris Descartes - Paris 5 (UPD5), Centre hépato-biliaire (CHB), Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpital Paul Brousse-Institut National de la Santé et de la Recherche Médicale (INSERM), Agence Universitaire de la Francophonie (AUF), Physiopathologie et traitement des maladies du foie, Université Paris-Sud - Paris 11 (UP11)-Institut National de la Santé et de la Recherche Médicale (INSERM)-AP-HP Hôpital Paul Brousse, Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Université Paris-Sud - Paris 11 (UP11)-Hôpital Paul Brousse-Institut National de la Santé et de la Recherche Médicale (INSERM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Unité mixte de service UMS33 [Institut André Lwoff] (UMS33 Inserm/IAL), Hôpital Paul Brousse-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut André Lwoff [Villejuif] (IAL), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpital Paul Brousse-Institut National de la Santé et de la Recherche Médicale (INSERM), Etude de la dynamique des protéomes (EDyP ), Laboratoire de Biologie à Grande Échelle (BGE - UMR S1038), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Hôpital Paul Brousse-Institut André Lwoff [Villejuif] (IAL), and Institut National de la Santé et de la Recherche Médicale (INSERM)-Hôpital Paul Brousse-Université Paris-Sud - Paris 11 (UP11)
Subjects: mitogen activated protein kinase p38, host cell, gene amplification, complementary DNA, animal cell, SILAC, initiation factor 4E binding protein 1, vimentin, hepatocellular carcinoma cell line, [SDV.MHEP.MI]Life Sciences [q-bio]/Human health and pathology/Infectious diseases, Huh-7 cell line, membrane protein, insulin receptor, 4E-BP1 phosphorylation, Hermes antigen, quantitative analysis, Hepatitis C virus, liver cell, virus diseases, phosphoproteomics, hepatocellular carcinoma, unclassified drug, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, tumor growth, liver carcinogenesis, protein transport, transcription regulation, signal transduction, in vitro study, animal experiment, [SDV.CAN]Life Sciences [q-bio]/Cancer, Article, cancer growth, animal tissue, in vivo study, HCV core, [SDV.BBM.GTP]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Genomics [q-bio.GN], core protein, controlled study, human, protein expression, mouse, nonhuman, protein MTA1, RNA translation, animal model, human cell, intracellular signaling, [SDV.MHEP.HEG]Life Sciences [q-bio]/Human health and pathology/Hépatology and Gastroenterology, digestive system diseases, protein phosphorylation, transgenic mouse, validation process, initiation factor 4E, Myc protein, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], upregulation
Abstract: International audience; Hepatitis C virus (HCV) is a leading cause of liver diseases including the development of hepatocellular carcinoma (HCC). Particularly, core protein has been involved in HCV-related liver pathologies. However, the impact of HCV core on signaling pathways supporting the genesis of HCC remains largely elusive. To decipher the host cell signaling pathways involved in the oncogenic potential of HCV core, a global quantitative phosphoproteomic approach was carried out. This study shed light on novel differentially phosphorylated proteins, in particular several components involved in translation. Among the eukaryotic initiation factors that govern the translational machinery, 4E-BP1 represents a master regulator of protein synthesis that is associated with the development and progression of cancers due to its ability to increase protein expression of oncogenic pathways. Enhanced levels of 4E-BP1 in non-modified and phosphorylated forms were validated in human hepatoma cells and in mouse primary hepatocytes expressing HCV core, in the livers of HCV core transgenic mice as well as in HCV-infected human primary hepatocytes. The contribution of HCV core in carcinogenesis and the status of 4E-BP1 expression and phosphorylation were studied in HCV core/ Myc double transgenic mice. HCV core increased the levels of 4E-BP1 expression and phosphorylation and significantly accelerated the onset of Myc-induced tumorigenesis in these double transgenic mice. These results reveal a novel function of HCV core in liver carcinogenesis potentiation. They position 4E-BP1 as a tumor-specific target of HCV core and support the involvement of the 4E-BP1/eIF4E axis in hepatocarcinogenesis.
Published: 2017
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15. Integrated time-lapse and single-cell transcription studies highlight the variable and dynamic nature of human hematopoietic cell fate commitment

Author: Moussy, Alice, Cosette, Jérémie, Parmentier, Romuald, da Silva, Cindy, Corre, Guillaume, Richard, Angélique, Gandrillon, Olivier, Stockholm, Daniel, Paldi, Andras, Huang, Sui, Centre de Recherche des Cordeliers (CRC (UMR_S 872)), Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), GENETHON 3, Université d'Évry-Val-d'Essonne (UEVE), Genethon - Inserm UMR_S951, Immunologie moléculaire et biothérapies innovantes, École pratique des hautes études (EPHE)-Université d'Évry-Val-d'Essonne (UEVE)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Genethon-École pratique des hautes études (EPHE)-Université d'Évry-Val-d'Essonne (UEVE)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Genethon-Généthon, Association française contre les myopathies (AFM-Téléthon)-Association française contre les myopathies (AFM-Téléthon), Centre de génétique et de physiologie moléculaire et cellulaire (CGPhiMC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Généthon, Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), and Université Paris Descartes - Paris 5 (UPD5)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], ComputingMilieux_MISCELLANEOUS
Abstract: International audience
Published: 2017
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16. MFC bioanodes constituted of nickel sulfide nanoparticles and electroactive biofilm

Author: Legrand, L., Snehangshu, P., Feron, D., Chausse, A., Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), amplexor, amplexor, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, and CEA-Direction de l'Energie Nucléaire (CEA-DEN)
Subjects: [CHIM] Chemical Sciences, [SDV.BBM] Life Sciences [q-bio]/Biochemistry, Molecular Biology, [CHIM]Chemical Sciences, [SDV.BBM]Life Sciences [q-bio]/Biochemistry, Molecular Biology
Abstract: International audience; Microbial fuel cells (MFCs) are eco-friendly and sustainable energy bioelectrochemical systems (BES), which convert chemical energy directly to electricity, through the bio-catalytic oxidation of organic compounds by electro-active bacteria1,2. The improvement of microbial fuel cell (MFC) performances requires the increase in cell voltage as well as discharge current densities. The choice of an efficient cathode is a problem3 and often limits the performance of the MFC. Nevertheless, it is possible to increase the whole performance by improving bioanode operating. The modification of bioanode surface by nanoparticles4 is a suitable way to increase the efficiency of electron transfer from the bacteria and anodic current collector. For this purpose, metal sulfides are interesting compounds because they involve various redox processes occurring in natural anaerobic environments. Very few studies reported these compounds as bioanodes materials5. In this communication, we will present the results that we obtained during the study of nickel sulfide / biofilm bioanodes formed by polarization at -0.2V/AgCl/Ag in KCl-garden compost solution filled with sodium acetate as an organic substrate long-term current time transients of these bioanodes and comparison to classical carbon or stainless steel bioanodes, microscopy observations of the surface of bioanodes, discussion on the electrochemical coupling between nickel sulfide nanoparticles and electroactive bacteria.
Published: 2017

17. Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

Author: Benedetta Mennucci, Stefan Knecht, Riccardo Spezia, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Laboratorium für Physikalische Chemie (ETH-LPC), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), University of Pisa - Università di Pisa, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, and Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology in Zürich [Zürich] (ETH Zürich)
Subjects: Molecular Conformation, General Physics and Astronomy, FOS: Physical sciences, Xanthophylls, 010402 general chemistry, 01 natural sciences, Physics and Astronomy (all), chemistry.chemical_compound, Astaxanthin, Physics - Chemical Physics, 0103 physical sciences, Moiety, Canthaxanthin, Physical and Theoretical Chemistry, Chemical Physics (physics.chem-ph), 010304 chemical physics, Multireference configuration interaction, Charge (physics), Carotenoids, 0104 chemical sciences, 3. Good health, Crystallography, chemistry, Excited state, Quantum Theory, Thermodynamics, Density functional theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Excitation
Abstract: Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl containing carotenoids: Echinenone, Canthaxanthin, Astaxanthin, Fucoxanthin, Capsanthin and Capsorubin. Their excitation properties are investigated by means of a hybrid density functional theory (DFT) and multireference configuration interaction (MRCI) approach to elucidate the role of the carbonyl group: the bright transition is of {\pi}{\pi}* character, as expected, but the presence of a C=O moiety reduces the energy of n{\pi}* transitions which may become closer to the {\pi}{\pi}* transition, in particular as the conjugation chain decreases. This can be related to the presence of a low-lying charge transfer state typical of short carbonyl- containing carotenoids. The DFT/MRCI results are finally used to benchmark single- reference time-dependent DFT-based methods: among the investigated functionals, the meta- GGA (and in particular M11L and MN12L) functionals show to perform the best for all six investigated systems., Comment: 15 pages, 10 figures
Published: 2017
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18. Conformational Dynamics in Ion Mobility Data

Author: Jean-Yves Salpin, Nicolas Bogliotti, Luke MacAleese, Philippe Dugourd, Chang Min Choi, Juan Xie, Salomé Poyer, Claire Deo, Clothilde Comby-Zerbino, Fabien Chirot, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Photophysique et Photochimie Supramoléculaires et Macromoléculaires (PPSM), École normale supérieure - Cachan (ENS Cachan)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Analytiques (ISA), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Salpin, Jean-Yves, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon, École normale supérieure - Cachan (ENS Cachan)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université de Lyon-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-École normale supérieure - Lyon (ENS Lyon), ANR-11-IDEX-0003-02/11-LABX-0039,CHARMMMAT,CHimie des ARchitectures MoléculairesMultifonctionnelles et des MATériaux(2011), European Project: 8012481(1981), and ANR-11-IDEX-0003,IPS,Idex Paris-Saclay(2011)
Subjects: Bistability, Chemistry, Ion-mobility spectrometry, 010401 analytical chemistry, Dynamics (mechanics), Analytical chemistry, Experimental data, 010402 general chemistry, Kinetic energy, Ion mobility spectrometry IMS, 01 natural sciences, Arrival time, 0104 chemical sciences, Analytical Chemistry, Ion, [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Chemical physics, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Conformation dynamics, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], ComputingMilieux_MISCELLANEOUS
Abstract: International audience; The spectral features in arrival time distributions (ATDs) recorded by ion mobility spectrometry (IMS) can often be interpretedin terms of the co-existence of different isomers. However, interconversion between co-existing species also participatesto shape the ATD. Overlooking interconversion may then lead to misinterpretation of experimental data. Unfortunately, onlyfew works have addressed this problem so far. We present an analytical model that allows simulating ATDs resulting frominterconverting species. This model is used to reproduce experimental data obtained on a bi-stable system, and to interpret discrepanciesbetween measurements on different types of instruments. We show that the proposed model can be further exploitedto extract kinetic and thermodynamic data from tandem-IMS measurements.
Published: 2017
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19. Gas-phase reactivity of [Ca(formamide)]2+ complex : an example of different dynamical behaviours

Author: Ana Martín-Sómer, Manuel Yáñez, Riccardo Spezia, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Departemento de Química C-9, Universidad Autónoma de Madrid (UAM), ANR-14-CE06-0029,DynBioReact,Développement et application des simulations de dynamique directe pour la réactivité des biomolécule(2014), Universidad Autonoma de Madrid (UAM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: Formamide, 010405 organic chemistry, General Mathematics, General Engineering, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Dissociation (chemistry), 0104 chemical sciences, Gas phase, chemistry.chemical_compound, Rice–Ramsperger–Kassel–Marcus, Ca2+, chemistry, Computational chemistry, gas-phase reactivity, peptides, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], formamide, direct dynamics simulations
Abstract: In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)] 2+ complex gas-phase unimolecular dissociation. By using different theoretical approaches, we were able to revise the original (and typical for such kind of problems) understanding given in terms of stationary points on the potential energy surface, which did not provide a satisfactory explanation of the experimentally observed reactivity. In particular, we point out how non-statistical and non-intrinsic reaction coordinate mechanisms are of fundamental importance. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.
Published: 2017
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20. Molecular biomarkers study of an ombrotrophic peatland impacted by an anthropogenic clay deposit

Author: Khaled Younes, Laurent Grasset, Michael Descostes, Joelle Laduranty, Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP), Université de Poitiers-Institut national des sciences de l'Univers (INSU - CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Institut national des sciences de l'Univers (INSU - CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-Institut de Chimie du CNRS (INC), Université de Poitiers-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: Peat, 010504 meteorology & atmospheric sciences, Peatland, Carbohydrates, Ombrotrophic, Soil science, 01 natural sciences, Sphagnum, Lignin, chemistry.chemical_compound, Geochemistry and Petrology, [CHIM]Chemical Sciences, Organic matter, Sulfate, Loss on ignition, Acrotelm, 0105 earth and related environmental sciences, chemistry.chemical_classification, Molecular biomarkers, biology, 04 agricultural and veterinary sciences, 15. Life on land, biology.organism_classification, Lipids, Deposition (aerosol physics), chemistry, 040103 agronomy & agriculture, Clay disturbance, 0401 agriculture, forestry, and fisheries, Geology
Abstract: International audience; Northern peatlands are estimated to store up to one third of all terrestrial carbon as peat and, even though a large extent of boreal peatlands is in pristine condition, extensive areas have been affected by natural or anthropogenic disturbance. Here, we aimed to study the bulk organic matter, elemental composition and molecular inventory of a peat disturbed by a clay deposit in the mesotelm layer (from −35 to −45 cm) due to mining activity near the peatland zone. We therefore investigated loss on ignition, elemental analysis, lignin monomers and non-cellulose carbohydrates, as well as the lipid fraction. In general, no significant impact on peatland evolution was noted, the only odd result being an increase in complex lipids containing acyl groups in the clay deposit zone, although this did not influence the distributions of the fatty acids, which had a bimodal distribution at C16 and C24/C26, typical of a non-impacted Sphagnum dominated peatland. Phospholipid analysis showed an increase in the quantity of mid-chain branched fatty acids, suggesting high sulfate reducing activity in the underlying clay deposit. Other lipid, lignin and carbohydrate biomarkers showed a normal peatland evolution, plant deposition being apparent in the bottom layer designated by the catotelm and microbial activity and production being highest in the upper layer, represented by the acrotelm and mesotelm.
Published: 2017
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21. On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii

Author: Valentina Migliorati, Riccardo Spezia, Paola D'Angelo, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Dipartimento di Chimica, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Roma 'La Sapienza' [Rome]
Subjects: hydration, rare earth elements, water molecules, Ionic radius, Solvation, General Physics and Astronomy, chemistry.chemical_element, 02 engineering and technology, Actinide, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Force field (chemistry), 0104 chemical sciences, Ion, Lennard-Jones potential, Berkelium, chemistry, Polarizability, Chemical physics, Physics::Atomic and Molecular Clusters, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Atomic physics, 0210 nano-technology
Abstract: International audience; In this contribution, we show how it is possible to develop polarizable and non-polarizable force fields to study hydration properties of a whole chemical series based on atomic properties such as ionic radii. In particular, we have addressed the actinide(III) ion series, from U3+ to Cf3+, for which X-ray absorption data and effective ionic radii are available. A polarizable force field has been re-parameterized improving the original one [M. Duvail et al., J. Chem. Phys. 135, 044503 (2011)] which was based on solid state ionic radii. The new force field does not depend on solid state properties but directly on the liquid phase ones, and it can be used to study these ions in liquid water without any ambiguity. Furthermore, we have shown that it is possible to parameterize also a non-polarizable potential using standard Lennard-Jones and Coulombic forces, which can be transferred to other systems in condensed phase. The structural and dynamical properties of these two force fields are compared to each other and with data available in the literature, providing a good agreement. Moreover, we show the comparison with experimental X-ray absorption data that are very well reproduced by both force fields.
Published: 2017
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22. Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Author: Amélie Bordage, Marion Louvel, Rodolphe Vuilleumier, Sara Bonella, Félix Mouhat, Riccardo Spezia, Marie Basire, Guillaume Fraux, Jean-Louis Hazemann, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) (PASTEUR), Université Pierre et Marie Curie - Paris 6 (UPMC)-Département de Chimie - ENS Paris, École normale supérieure - Paris (ENS Paris)-École normale supérieure - Paris (ENS Paris)-Centre National de la Recherche Scientifique (CNRS), Institut Néel (NEEL), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Joseph Fourier - Grenoble 1 (UJF), Institut de Chimie Moléculaire et des Matériaux d'Orsay (ICMMO), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Centre européen de Calcul atomique et moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne (EPFL), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Matériaux, Rayonnements, Structure (NEEL - MRS), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Centre Européen de Calcul Atomique et Moléculaire (CECAM), École normale supérieure de Lyon (ENS de Lyon)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure - Paris (ENS Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS Paris), Matériaux, Rayonnements, Structure (MRS), Université Paris-Sud - Paris 11 (UP11)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), École normale supérieure - Lyon (ENS Lyon)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), and Université Paris-Seine-Université Paris-Seine
Subjects: Physics, 010304 chemical physics, Overtone, General Physics and Astronomy, Resonance, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Ab initio quantum chemistry methods, Quantum mechanics, 0103 physical sciences, Density functional theory, Perturbation theory (quantum mechanics), Fermi resonance, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Quantum, Fermi Gamma-ray Space Telescope
Abstract: International audience; Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double peaks are present because they can have different origins. Fermi dyads are a common class of such doublets, stemming from the resonance of the fundamental excitation of a mode with the overtone of another. We present a new, efficient approach to unambiguously characterize Fermi resonances in density functional theory (DFT) based simulations of condensed phase systems. With it, the spectral features can be assigned and the two resonating modes identified. We also show how data from DFT simulations employing classical nuclear dynamics can be post-processed and combined with a perturbative quantum treatment at a finite temperature to include analytically thermal quantum nuclear effects. The inclusion of these effects is crucial to correct some of the qualitative failures of the Newtonian dynamics simulations at a low temperature such as, in particular, the behavior of the frequency splitting of the Fermi dyad. We show, by comparing with experimental data for the paradigmatic case of supercritical CO2, that these thermal quantum effects can be substantial even at ambient conditions and that our scheme provides an accurate and computationally convenient approach to account for them.
Published: 2017
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23. How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study

Author: Valentina Migliorati, Riccardo Spezia, Alessandra Serva, Paola D'Angelo, Dipartimento di Chimica, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Università degli Studi di Roma 'La Sapienza' [Rome], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA)
Subjects: Lanthanoid ions, Cerium compounds, Metal ions in aqueous solution, Inorganic chemistry, 02 engineering and technology, Molecular dynamics, 010402 general chemistry, Ligands, 01 natural sciences, Catalysis, Ion, chemistry.chemical_compound, ethylammonium nitrate, EXAFS spectroscopy, icosahedral structure, lanthanoid ions, molecular dynamics, Chemistry (all), Ethylammonium nitrate, Metal ions, X ray absorption, Coordination geometry, Nitrates, Extended X-ray absorption fine structure, Molecular dynamics simulations, Organic Chemistry, Icosahedral structure, Extended X ray absorption fine structure spectroscopy, General Chemistry, Bidentate ligands, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Ionic liquids, Solvation shell, Protic ionic liquids, Extended Xray absorption fine structure (EXAFS) spectroscopies, chemistry, Heavy metals, Existing structure, Ionic liquid, Physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology, Angular distribution, Distribution functions
Abstract: International audience; A diluted solution of Ce(NO3)3 in the protic ionic liquid (IL) ethylammonium nitrate (EAN) was investigated using molecular dynamics (MD) simulations and extended X-ray absorption fine structure (EXAFS) spectroscopy. For the first time polarizable effects were included in the MD force field to describe a heavy metal ion in a protic IL, but, unlike water, they were found to be unessential. The CeIII ion first solvation shell is formed by nitrate ions arranged in an icosahedral structure, and an equilibrium between monodentate and bidentate ligands is present in the solution. By combining distance and angular distribution functions it was possible to unambiguously identify this peculiar coordination geometry around the ions dissolved in solution. The metal ions are solvated within the polar domains of the EAN nanostructure and the dissolved salt induces almost no reorganization of the pre-existing structure of EAN upon solubilization.
Published: 2017
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24. Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters

Author: Zahra Homayoon, Edward Dratz, William L. Hase, Riccardo Spezia, George L. Barnes, Subha Pratihar, Ross Snider, Ana Martin Somer, Veronica Macaluso, Texas Tech University [Lubbock] (TTU), Montana State University (MSU), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Siena College [Loudonville], Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: 010304 chemical physics, Proton, Chemistry, Protonation, Electronic structure, Tripeptide, 010402 general chemistry, Kinetic energy, 7. Clean energy, 01 natural sciences, 0104 chemical sciences, Homolysis, Ion, Fragmentation (mass spectrometry), Computational chemistry, 0103 physical sciences, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry
Abstract: International audience; Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory, were performed to study the thermal dissociation of the doubly protonated tripeptide threonine–isoleucine–lysine ion, TIK(H+)2, for temperatures of 1250–2500 K, corresponding to classical energies of 1778–3556 kJ/mol. The number of different fragmentation pathways increases with increase in temperature. At 1250 K there are only three fragmentation pathways, with one contributing 85% of the fragmentation. In contrast, at 2500 K, there are 61 pathways, and not one dominates. The same ion is often formed via different pathways, and at 2500 K there are only 14 m/z values for the product ions. The backbone and side-chain fragmentations occur by concerted reactions, with simultaneous proton transfer and bond rupture, and also by homolytic bond ruptures without proton transfer. For each temperature the TIK(H+)2 fragmentation probability versus time is exponential, in accord with the Rice–Ramsperger–Kassel–Marcus and transition state theories. Rate constants versus temperature were determined for two proton transfer and two bond rupture pathways. From Arrhenius plots activation energies Ea and A-factors were determined for these pathways. They are 62–78 kJ/mol and (2–3) × 1012 s–1 for the proton transfer pathways and 153–168 kJ/mol and (2–4) × 1014 s–1 for the bond rupture pathways. For the bond rupture pathways, the product cation radicals undergo significant structural changes during the bond rupture as a result of hydrogen bonding, which lowers their entropies and also their Ea and A parameters relative to those for C–C bond rupture pathways in hydrocarbon molecules. The Ea values determined from the simulation Arrhenius plots are in very good agreement with the reaction barriers for the RM1 method used in the simulations. A preliminary simulation of TIK(H+)2 collision-induced dissociation (CID), at a collision energy of 13 eV (1255 kJ/mol), was also performed to compare with the thermal dissociation simulations. Though the energy transferred to TIK(H+)2 in the collisions is substantially less than the energy for the thermal excitations, there is substantial fragmentation as a result of the localized, nonrandom excitation by the collisions. CID results in different fragmentation pathways with a significant amount of short time nonstatistical fragmentation. Backbone fragmentation is less important, and side-chain fragmentation is more important for the CID simulations as compared to the thermal simulations. The thermal simulations provide information regarding the long-time statistical fragmentation.
Published: 2016
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25. Three dimensional discrete stochastic model of occluded corrosion cell

Author: Cristian Felipe Pérez-Brokate, Annie Chaussé, Damien Féron, Jacques de Lamare, Dung Di Caprio, Service de la Corrosion et du Comportement des Matériaux dans leur Environnement (SCCME), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Institut de Recherche de Chimie Paris (IRCP), Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ministère de la Culture (MC), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Stochastic modelling, 020209 energy, General Chemical Engineering, [SDV]Life Sciences [q-bio], 02 engineering and technology, Electrolyte, Cathodic protection, Corrosion, Electrolytes, Cathodic reactions, Acid corrosion, 0202 electrical engineering, electronic engineering, information engineering, Galvanic cell, Uniform and localized corrosion, General Materials Science, Diffusion (business), [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], ComputingMilieux_MISCELLANEOUS, Modelling studies, Three dimensional (3-D) modeling, Mesoscopic physics, Stochastic systems, Metallurgy, General Chemistry, Mechanics, 021001 nanoscience & nanotechnology, Anode, C. Passivity, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Stochastic models, Localized corrosion, Discrete stochastic models, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology, Electric balance
Abstract: International audience; We present a stochastic three dimensional (3D) model for corrosion at a mesoscopic scale. The competition between uniform and localized corrosion is studied, with special emphasis given to the connection between the anodic and cathodic reactions. Even if the reactions happen at different places, they are linked and occur simultaneously, maintaining an electric balance. We focused on the particular case of an occluded corrosion on a metal covered by a non reactive layer, where two growth regimes are evidenced and controlled by the diffusion of species in the electrolyte.
Published: 2016
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26. Cyclodextrin‐cobalt (II) molecule‐ion pairs as precursors to active Co3O4/ZrO2 catalysts for the complete oxidation of formaldehyde: Influence of the cobalt source

Author: Lei Bai, Maryam Safariamin, Frédéric Wyrwalski, Jean-François Lamonier, Rudina Bleta, Cédric Przybylski, Eric Monflier, Anne Ponchel, Anhui University [Hefei], Unité de Catalyse et de Chimie du Solide - Site Artois (UCCS Artois), Université d'Artois (UA)-Université de Lille, Sciences et Technologies-Ecole Centrale de Lille-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), UCCS Équipe Catalyse Supramoléculaire, Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille-Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille, Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: inorganic chemicals, Inorganic chemistry, Formaldehyde, chemistry.chemical_element, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Catalysis, chemistry.chemical_compound, Dynamic light scattering, Cobalt catalysts, Organic chemistry, Molecule, Cyclodextrin, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Cobalt oxide, chemistry.chemical_classification, Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Supramolecular complex, Zirconia, 0210 nano-technology, Dispersion (chemistry), Formaldehyde oxidation, Cobalt
Abstract: International audience; The present paper reports on the use of β-cyclodextrin (β-CD) during the preparation of zirconia-supported cobalt oxide catalysts by impregnation and their performances in the complete oxidation of formaldehyde. The effect of β-CD was carefully characterized at different stages of the preparation with respect to three cobalt precursors (i.e. cobalt nitrate, acetate and acetylacetonate) by UV–Vis spectroscopy, dynamic light scattering, mass spectrometry, TG-MS analysis, X-ray diffraction and temperature-programmed reduction. It was found that β-CD had a strong impact on the final properties of catalysts, both in terms of reducibility and dispersion of active species. The results were rationalized to the occurrence of complexation between the cobalt precursor and β-CD and highlighted the pivotal role played by the counteranion. The best combination was obtained using cobalt nitrate with a β-CD/cobalt ratio 0.1 while the beneficial impact of cyclodextrins for the impregnation method was successfully extended to other cyclodextrins (α-CD and γ-CD).
Published: 2016
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27. Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations

Author: Yannick Jeanvoine, Heesun Chung, Riccardo Spezia, Eunkyung Park, Giae Lee, Kihyung Song, Department of Chemistry, Korea National University of Education, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), ANR-14-CE06-0029,DynBioReact,Développement et application des simulations de dynamique directe pour la réactivité des biomolécule(2014), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Reaction mechanism, Chemical substance, Chemistry, 010401 analytical chemistry, Analytical chemistry, Protonation, 010402 general chemistry, Condensed Matter Physics, Mass spectrometry, 01 natural sciences, Dissociation (chemistry), 0104 chemical sciences, Ion, Chemical Dynamics, Fragmentation (mass spectrometry), Chemical physics, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Instrumentation, Spectroscopy, ComputingMilieux_MISCELLANEOUS
Abstract: We have studied the fragmentation mechanisms leading to ions produced by collision-induced dissociation of protonated testosterone in the gas phase. At this aim we have used QM + MM chemical dynamics simulations with semi-empirical Hamiltonian for the description of testosterone ion fragmentation. Results show that MSINDO method is able to correctly produce the typical peaks obtained experimentally for protonated testosterone. Simulations also provide mechanisms. In particular we discussed those providing the typical testosterone peaks, m / z 97, 109 and 123 and compare with what suggested experimentally. Finally, we rationalized the appearance of different peaks in terms of their dynamical behavior. This study shows for the first time that chemical dynamics can be used to rationalize steroid gas phase fragmentation, thus paving the way for using this approach as complementary tool in doping detection.
Published: 2016
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28. Deciphering of polycationic carbohydrate based non‐viral gene delivery agents by ESI‐LTQ‐Orbitrap using CID/HCD pairwise tandem mass spectrometry

Author: Cédric Przybylski, Véronique Bonnet, Juan M. Benito, Carmen Ortiz Mellet, José M. García Fernández, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Instituto de Investigaciones Químicas (IIQ), Universidad de Sevilla-Consejo Superior de Investigaciones Científicas [Spain] (CSIC), Laboratoire de Glycochimie, des Antimicrobiens et des Agroressources (LG2A) UMR7378 UPJV/CNRS, Université de Picardie Jules Verne (UPJV), Universidad de Sevilla, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad de Sevilla / University of Sevilla-Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Laboratoire de Glycochimie, des Antimicrobiens et des Agro-ressources - UMR CNRS 7378 (LG2A ), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Universidad de Sevilla / University of Sevilla, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC)-Universidad de Sevilla, and Institut de Chimie du CNRS (INC)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Collision-induced dissociation, Chemistry, General Chemical Engineering, Context (language use), 02 engineering and technology, General Chemistry, Computational biology, Transfection, 010402 general chemistry, 021001 nanoscience & nanotechnology, Tandem mass spectrometry, Orbitrap, Mass spectrometry, 01 natural sciences, Combinatorial chemistry, 3. Good health, 0104 chemical sciences, law.invention, chemistry.chemical_compound, law, Sense (molecular biology), [CHIM]Chemical Sciences, 0210 nano-technology, DNA
Abstract: For almost three decades, gene therapy has been gaining interest to efficiently treat some severe diseases. In such context, the discovery of an efficient non-viral gene carrier to deliver genetic material into targeted cell nuclei is of prime importance. Numerous synthetic vectors that have been designed exhibit high transfection efficiency but also suffer from extensive cytotoxicity, thus justifying efforts to synthesize more bio-compatible ones, for example, with carbohydrate scaffolds. In this sense, cyclodextrins (CDs) are well known to present low to very low cytotoxicity in humans and have potential, after polycationization, to serve as suitable compaction/transfection agents for RNA/DNA. However, such polycationic CDs must be accurately characterized to establish a straightforward structure¿biological activity relationship which is guided by the nitrogen/phosphorus ratio (N/P). In the study herein, we demonstrated that electrospray-(tandem) mass spectrometry (ESI-(MS)MS) combining Collision Induced Dissociation (CID) and Higher Collision induced Dissociation (HCD) is a useful tool for such synthetic agent characterization. The suitability of CID/HCD pairwise combination was investigated for the structural deciphering of five representative members of a polycationic cyclodextrin library. Our approach allows for easy access to content, type and localisation of amino groups thereby offering a useful tool to correlate the synthetic delivery agent with effective compaction of oligo-/polynucleotides.
Published: 2016
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29. Design of Laccase–Metal Organic Framework-Based Bioelectrodes for Biocatalytic Oxygen Reduction Reaction

Author: Christian Serre, Saad Sene, Christine Mousty, Ludovic Legrand, Annie Chaussé, Snehangshu Patra, Nathalie Steunou, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie de Clermont-Ferrand (ICCF), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-Sigma CLERMONT (Sigma CLERMONT)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-SIGMA Clermont (SIGMA Clermont)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Laccase, oxygen reduction reaction, ABTS, bioelectrocatalysis, Chemistry, MIL-100(Fe), Inorganic chemistry, 02 engineering and technology, Porosimetry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, MOFs, 0104 chemical sciences, laccase, chemistry.chemical_compound, Electrode, Molecule, Ionic conductivity, [CHIM]Chemical Sciences, General Materials Science, Metal-organic framework, 0210 nano-technology, Mesoporous material
Abstract: International audience; Laccase in combination with 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) as a mediator is a well-known bioelectrocatalyst for the 4-electron oxygen reduction reactions (ORR). The present work deals with the first exploitation of mesoporous iron(III) trimesate-based metal organic frameworks (MOF) MIL-100(Fe) (MIL stands for materials from Institut Lavoisier) as a new and efficient immobilization matrix of laccase for the building up of biocathodes for ORR. First, the immobilization of ABTS in the pores of the MOF was studied by combining micro-Raman spectroscopy, X-ray powder diffraction (XRPD), and N2 porosimetry. The ABTS-MIL-100(Fe)-based modified electrode presents excellent properties in terms of charge transfer kinetics and ionic conductivity as well as a very stable and reproducible electrochemical response, showing that MIL-100(Fe) provides a suitable and stabilizing microenvironment for electroactive ABTS molecules. In a second step, laccase was further immobilized on the MIL-100(Fe)-ABTS matrix. The Lac-ABTS-MIL-100(Fe)-CIE bioelectrode presents a high electrocatalytic current density of oxygen reduction and a reproducible electrochemical response characterized by a high stability over a long period of time (3 weeks). These results constitute a significant advance in the field of laccase-based bioelectrocatalysts for ORR. According to our work, it appears that the high catalytic efficiency of Lac-ABTS-MIL-100(Fe) for ORR may result from a synergy of chemical and catalytic properties of MIL-100(Fe) and laccase.
Published: 2016
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30. Consolidation of artificially degraded polyurethane ester foam with aminoalkylalkoxysilanes

Author: Agnès Lattuati-Derieux, Jean-Baptiste d'Espinose de Lacaillerie, Hervé Cheradame, Bertrand Lavédrine, Eleonora Pellizzi, Centre de Recherche pour la Conservation des Collections (CRCC), Centre de Recherche sur la Conservation (CRC ), Muséum national d'Histoire naturelle (MNHN)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS)-Muséum national d'Histoire naturelle (MNHN)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS), Sciences et Ingénierie de la Matière Molle (SIMM), Université Pierre et Marie Curie - Paris 6 (UPMC)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-PSL Research University (PSL)-ESPCI ParisTech-Université Pierre et Marie Curie - Paris 6 (UPMC), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Polyurethane, Materials science, Polymers and Plastics, Scanning electron microscope, Aminoalkylalkoxysilanes, 02 engineering and technology, Conservation, 010402 general chemistry, 01 natural sciences, chemistry.chemical_compound, Materials Chemistry, Magic angle spinning, Composite material, Fourier transform infrared spectroscopy, chemistry.chemical_classification, Contemporary art, Foams, Polymer, Artificial degradation, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Compression (physics), 0104 chemical sciences, Reinforcement, Monomer, [CHIM.POLY]Chemical Sciences/Polymers, chemistry, Polymerization, Mechanics of Materials, [SDE]Environmental Sciences, 0210 nano-technology
Abstract: International audience; Museum artifacts made of polyurethane ester foam are frequently affected by conservation issues mainly related to the loss of their mechanical properties. Modification of mechanical properties often leads to structure crumbling and in some cases to the loss of the entire artifact. A previous study evaluated the possibility to reinforce new flexible industrial polyurethane ester foam with aminoalkylalkoxysilane (AAAS) based treatments. In this paper AAAS are applied on artificially degraded polyurethane ester foam to investigate the possibility to reinforce already degraded objects. Two AAAS, the 3-Aminopropylmethyldiethoxysilane and the N-(2-Aminoethyl)-3-aminopropylmethyldimethoxysilane have been tested. AAAS solutions at different concentrations have been used to apply the monomers on the foam samples by immersion. Mechanical properties have been studied by Compression Force Deflection Test, which shows that after AAAS treatment the resistance of the foam to compression improves and the cell collapse is prevented. The color of the samples, before and after consolidation, has been monitored to assess the impact of the treatment on the visual aspect of the foam. AAAS distribution in the thickness of the samples has been investigated by Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). Silicon Magic angle spinning nuclear magnetic resonance (29Si MAS NMR) has been used to confirm AAAS polymerization and to evaluate its average polymer chain length. 29Si MAS NMR has also been used to investigate the behavior of AAAS polymers in time by analyzing four years old reinforced samples. The results highlighted the stability of the poly-AAAS chains after four years of natural aging.
Published: 2016
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31. Corrigendum to 'Alteration of cerebral iron metabolism in Sanfilippo syndrome' [Mol. Genet. Metab. 117 2, February 2016, p. S97]

Author: Liliane Rackowski, Cathy Gomila, Pierre-Edouard Bodet, Ahmed Hodroge, Florence Gonnet, Sandrine Vitry, Zoubida Karim, Jérôme Ausseil, Rémi Delaunay, Camille Rottier, Régis Daniel, Vincent Puy, Thibaud Lefebvre, Université de Picardie Jules Verne (UPJV), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Plateforme d'Infectiologie Expérimentale (PFIE - INRA UE 1277), Institut National de la Recherche Agronomique (INRA), North Hospital, Rongeurs Sauvages, Risques Sanitaires et Gestion des Populations - UR 1233 (RS2GP), Institut National de la Recherche Agronomique (INRA)-VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS), Centre Français des Porphyries, Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hopital Louis Mourier - AP-HP [Colombes], Centre de recherche sur l'Inflammation (CRI (UMR_S_1149 / ERL_8252 / U1149)), Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Laboratory of Excellence GR-Ex ' The red cell : from genesis to death ', PRES Sorbonne Paris Cité, Neuro-Immunologie Virale, Institut Pasteur [Paris]-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS), Centre hospitalier universitaire d'Amiens (CHU Amiens-Picardie), CHU Amiens-Picardie, Mécanismes physiologiques et conséquences des calcifications cardiovasculaires: rôle des remodelages cardiovasculaires et osseux, Université de Picardie Jules Verne (UPJV)-Institut National de la Santé et de la Recherche Médicale (INSERM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7), Institut Pasteur [Paris], Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Pasteur [Paris] (IP), and Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Subjects: 0303 health sciences, medicine.medical_specialty, Endocrinology, Diabetes and Metabolism, 030305 genetics & heredity, Metabolism, Biology, medicine.disease, Biochemistry, 03 medical and health sciences, 0302 clinical medicine, Endocrinology, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, Internal medicine, Mole, Genetics, medicine, [SDV.BBM]Life Sciences [q-bio]/Biochemistry, Molecular Biology, Molecular Biology, 030217 neurology & neurosurgery, Sanfilippo syndrome
Published: 2016
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32. Microstructural characterization of carbon steel corrosion in clay borehole water under anoxic and transient acidic conditions

Author: Eddy Foy, Michel L. Schlegel, Nicolas Trcera, Cécile Blanc, Alexandre Romaine, Sophia Necib, Sylvie Daumas, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Agence Nationale pour la Gestion des Déchets Radioactifs (ANDRA), CFG Servives (CFG Servives), CFG services, Laboratoire Archéomatériaux et Prévision de l'Altération (LAPA - UMR 3685), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Laboratoire des Sciences de l'Ingénieur pour l'Environnement - UMR 7356 (LaSIE), Université de La Rochelle (ULR)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Sciences de l'Ingénieur pour l'Environnement (LaSIE), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement ( LAMBE - UMR 8587 ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université de Cergy Pontoise ( UCP ), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne ( UEVE ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Service d'études analytiques et de réactivité des surfaces ( SEARS ), Département de Physico-Chimie ( DPC ), Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ), Agence Nationale pour la Gestion des Déchets Radioactifs ( ANDRA ), CFG Servives ( CFG Servives ), Laboratoire Archéomatériaux et Prévision de l'Altération ( LAPA - UMR 3685 ), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) ( NIMBE UMR 3685 ), Institut Rayonnement Matière de Saclay ( IRAMIS ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ) -Institut Rayonnement Matière de Saclay ( IRAMIS ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Synchrotron SOLEIL ( SSOLEIL ), Centre National de la Recherche Scientifique ( CNRS ), Laboratoire des Sciences de l'Ingénieur pour l'Environnement ( LaSIE ), Université de La Rochelle ( ULR ) -Centre National de la Recherche Scientifique ( CNRS ), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and La Rochelle Université (ULR)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Sulfide, 020209 energy, General Chemical Engineering, (C) acid corrosion, Keywords: (A) carbon steel (B) AFS (XANES) (B) Raman spectroscopy (B) SEM (B) XRD (C) acid corrosion a b s t r a c t, 02 engineering and technology, 010501 environmental sciences, engineering.material, (B) Raman spectroscopy, 01 natural sciences, Corrosion, chemistry.chemical_compound, Siderite, 0202 electrical engineering, electronic engineering, information engineering, General Materials Science, Ankerite, (B) AFS (XANES), 0105 earth and related environmental sciences, Magnetite, chemistry.chemical_classification, (A) carbon steel, Metallurgy, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, (B) XRD, 6. Clean water, Silicate, chemistry, [ CHIM.MATE ] Chemical Sciences/Material chemistry, engineering, Pyrite, Clay minerals, (B) SEM
Abstract: International audience; The corrosion interface of low-alloy carbon steel (C-steel) coupons (P235, ferrite-pearlitic with a colum-nar microstructure) reacted in clay porewater seeping in a test chamber in situ in the Callovo-Oxfordian formation of the Meuse-Haute Marne Underground laboratory (France) was probed by microscopic and microspectrocopic techniques. Two series of samples were investigated, with extensive and limited corrosion , respectively. For extensively corroded coupons, several layers of inner corrosion products were observed. The innermost layer was made of Cl-rich Fe (hydr)oxide, later evolving to form a massive β-Fe2(OH)3 Cl unit close to C-steel, and sometimes crossed by magnetite ribbons sticking to cementite lamellas, or by patches of green rust. The second inner layer was made of veinlets of Fe hydrated silicate with a sponge-like morphology, a molecular-scale structure reminiscent of clay minerals, and containing nodules of siderite and chukanovite. These (hydroxy)carbonate solids sometimes merged to form a massive layer close to the trace of the original surface. The layers external to this original surface were dis-continuous and made of successively Ca-doped siderite (ankerite), Fe sulfide, S-rich Fe silicate, and finally pyrite nodules and ankerite. For the samples with limited damage, no β-Fe2(OH)3 Cl layer was observed, siderite or chukanovite were in close contact with metal, sometimes with interfacial magnetite, and the veinlets of Fe hydrated silicate were less developed. Only external layers of Fe sulfide and ankerite were observed. This suggests that these slightly corroding samples were in fact confined. Evidence for microbial activity was obtained in the form of a Fe sulfide fringe mixed with ankerite. Microbial activity may have induced some local heterogeneity in corrosion processes, e.g. by changing local pH conditions at mm-scale.
Published: 2016
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33. Evaluation of the Effect of Chemical or Enzymatic Synthesis Methods on Biodegradability of Polyesters

Author: Bruno Baréa, Philippe Guégan, Fabio Ziarelli, Yann Raoul, Laurent Goujard, Nathalie Jarroux, Pierre-Jean Roumanet, E. Ferre, Jean Petit, Institut méditerranéen de biodiversité et d'écologie marine et continentale (IMBE), Avignon Université (AU)-Aix Marseille Université (AMU)-Institut de recherche pour le développement [IRD] : UMR237-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Ingénierie des Agro-polymères et Technologies Émergentes (UMR IATE), Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Institut National de la Recherche Agronomique (INRA)-Université Montpellier 2 - Sciences et Techniques (UM2)-Centre international d'études supérieures en sciences agronomiques (Montpellier SupAgro)-Université de Montpellier (UM)-Institut national d’études supérieures agronomiques de Montpellier (Montpellier SupAgro), Organisation Nationale Interprofessionnelle des Graines et Fruits Oléagineux (ONIDOL), ONIDOL, Fédération des Sciences Chimiques de Marseille (FRSCM), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Parisien de Chimie Moléculaire (IPCM), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de recherche pour le développement [IRD] : UMR237-Aix Marseille Université (AMU)-Avignon Université (AU), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut national d’études supérieures agronomiques de Montpellier (Montpellier SupAgro)-Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Centre international d'études supérieures en sciences agronomiques (Montpellier SupAgro)-Université Montpellier 2 - Sciences et Techniques (UM2)-Université de Montpellier (UM)-Institut National de la Recherche Agronomique (INRA), École Centrale de Marseille (ECM)-Centre National de la Recherche Scientifique (CNRS)-Aix Marseille Université (AMU), Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Institut national d’études supérieures agronomiques de Montpellier (Montpellier SupAgro), Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Institut national d'enseignement supérieur pour l'agriculture, l'alimentation et l'environnement (Institut Agro)-Centre de Coopération Internationale en Recherche Agronomique pour le Développement (Cirad)-Centre international d'études supérieures en sciences agronomiques (Montpellier SupAgro)-Université Montpellier 2 - Sciences et Techniques (UM2)-Université de Montpellier (UM)-Institut National de la Recherche Agronomique (INRA), and École Centrale de Marseille (ECM)-Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Polymers and Plastics, Biosynthèse, 02 engineering and technology, Catalyse, Biodégradation, 01 natural sciences, Biodégradabilité, chemistry.chemical_compound, Materials Chemistry, Organic chemistry, Candida, chemistry.chemical_classification, 000 - Autres thèmes, Synthèse chimique, Polymer, 021001 nanoscience & nanotechnology, Enzyme immobilisée, 6. Clean water, Polyester, Biodegradability, visual_art, visual_art.visual_art_medium, Activité enzymatique, 0210 nano-technology, Acide oléique, Glycérol, Environmental Engineering, Materials science, 010402 general chemistry, Elastomer, Enzyme catalysis, Catalysis, Metal, Glycerol, [CHIM]Chemical Sciences, Q60 - Traitement des produits agricoles non alimentaires, Biodegradation, Enzymatic polyesters, 0104 chemical sciences, chemistry, Estérification, Chemical polyesters
Abstract: International audience; This work compares the biodegradability of polyesters produced by an esterification reaction between glycerol and oleic di-acid (D 18:1) issued from green chemical pathways, via either classical thermo-chemical methods, or an enzymatic method using the immobilized lipase of Candida antartica B (Novozym 435). An elastomeric polymer synthesized by enzymatic catalysis is more biodegradable than an elastomeric thermo-chemical polyester synthesized by a standard chemical procedure. This difference lies in percentage of the dendritic motifs, in values of the degree of substitution, and certainly in cross-links inducing an hyper-branched structure less accessible to the lipolytic enzymes in a waste treatment plant. However, when the elastomeric polymer synthesized by enzymatic catalysis is processed at high temperature as required for certain industrial applications, it presents an identical rate of biodegradation than the chemical polyester. The advantages of the thermo-chemical methods are greater speed and lower cost. Enzymatic synthesis appears be suited to producing polyesters, devoid of metallic catalysts, which must be used without processing at high temperature to keep a high biodegradability.
Published: 2016
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34. Post Transition State Dynamics in Gas Phase Reactivity : The Importance of Bifurcations and Rotational Activation

Author: William L. Hase, Ana Martín-Sómer, Manuel Yáñez, Marie-Pierre Gaigeot, Riccardo Spezia, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Departemento de Química, Universidad Autonoma de Madrid (UAM), Department of Chemistry & Biochemistry, Texas Tech University [Lubbock] (TTU), ANR-14-CE06-0029,DynBioReact,Développement et application des simulations de dynamique directe pour la réactivité des biomolécule(2014), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Universidad Autónoma de Madrid (UAM)
Subjects: Physics, Energy, Computational, 010405 organic chemistry, Coulomb explosion, Nanotechnology, 010402 general chemistry, chemistry, 01 natural sciences, Chemical reaction, 0104 chemical sciences, Computer Science Applications, Reaction coordinate, Ion, Kinetics, Potential energy, Chemical physics, Potential energy surface, Reactivity (chemistry), Selectivity, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physics::Chemical Physics, Physical and Theoretical Chemistry, Bifurcation, Excitation
Abstract: International audience; Beyond the established use of thermodynamic vs kinetic control to explain chemical reaction selectivity, the concept of bifurcations on a potential energy surface (PES) is proving to be of pivotal importance with regard to selectivity. In this article, we studied by means of post-transition state (TS) direct dynamics simulations the effect that vibrational and rotational excitation at the TS may have on selectivity on a bifurcating PES. With this aim, we studied the post-TS unimolecular reactivity of the [Ca(formamide)]2+ ion, for which Coulomb explosion and neutral loss reactions compete. The PES exhibits different kinds of nonintrinsic reaction coordinate (IRC) dynamics, among them PES bifurcations, which direct the trajectories to multiple reaction paths after passing the TS. Direct dynamics simulations were used to distinguish between the bifurcation non-IRC dynamics and non-IRC dynamics arising from atomistic motions directing the trajectories away from the IRC. Overall, we corroborated the idea that kinetic selectivity often does not reduce to a simple choice between paths with different barrier heights and instead dynamical behavior after passing the TS may be crucial. Importantly, rotational excitation may play a pivotal role on the reaction selectivity favoring nonthermodynamic products.
Published: 2016
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35. Gas Phase Vibrational Spectroscopy of the Protonated Water Pentamer : The Role of Isomers and Nuclear Quantum Effects

Author: Conrad T. Wolke, Wieland Schöllkopf, Harald Knorke, Mark A. Johnson, Matias Ruben Fagiani, Sandy Gewinner, Knut R. Asmis, Riccardo Spezia, Nadja Heine, Tim K. Esser, Marie-Pierre Gaigeot, Universität Leipzig [Leipzig], Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI), Max Planck Society, Yale University [New Haven], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Universität Leipzig, and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: 010304 chemical physics, Chemistry, Pentamer, General Physics and Astronomy, Infrared spectroscopy, Context (language use), Electronic structure, 010402 general chemistry, 01 natural sciences, Spectral line, 0104 chemical sciences, Deuterium, Quantum mechanics, 0103 physical sciences, Structural isomer, Isotopologue, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry
Abstract: International audience; We use cryogenic ion trap vibrational spectroscopy to study the structure of the protonated water pentamer, H+(H2O)5, and its fully deuterated isotopologue, D+(D2O)5, over nearly the complete infrared spectral range (220–4000 cm−1) in combination with harmonic and anharmonic electronic structure calculations as well as RRKM modelling. Isomer-selective IR–IR double-resonance measurements on the H+(H2O)5 isotopologue establish that the spectrum is due to a single constitutional isomer, thus discounting the recent analysis of the band pattern in the context of two isomers based on AIMD simulations 〈W. Kulig and N. Agmon, Phys. Chem. Chem. Phys., 2014, 16, 4933–4941〉. The evolution of the persistent bands in the D+(D2O)5 cluster allows the assignment of the fundamentals in the spectra of both isotopologues, and the simpler pattern displayed by the heavier isotopologue is consistent with the calculated spectrum for the branched, Eigen-based structure originally proposed 〈J.-C. Jiang, et al., J. Am. Chem. Soc., 2000, 122, 1398–1410〉. This pattern persists in the vibrational spectra of H+(H2O)5 in the temperature range from 13 K up to 250 K. The present study also underscores the importance of considering nuclear quantum effects in predicting the kinetic stability of these isomers at low temperatures.
Published: 2016
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36. Fluctuations of a membrane nanotube revealed by high-resolution force measurements

Author: Clément Campillo, Pierre Sens, F. Valentino, Joël Lemière, Cécile Sykes, Timo Betz, Antoine Allard, Climate and Environmental Physics [Bern] (CEP), Physikalisches Institut [Bern], Universität Bern [Bern]-Universität Bern [Bern], Physico-Chimie-Curie (PCC), Institut Curie [Paris]-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Université d'Évry-Val-d'Essonne (UEVE), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut Curie [Paris]-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut Curie [Paris]-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC), Université Paris Diderot - Paris 7 (UPD7), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Westfälische Wilhelms-Universität Münster (WWU), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut Curie [Paris]-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Westfälische Wilhelms-Universität Münster = University of Münster (WWU), HAL-UPMC, Gestionnaire, Centre National de la Recherche Scientifique (CNRS)-Institut Curie-Université Pierre et Marie Curie - Paris 6 (UPMC), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: 0301 basic medicine, Nanotube, Materials science, Optical Tweezers, Nanotechnology, Signal, Molecular physics, Spectral line, Quantitative Biology::Cell Behavior, Quantitative Biology::Subcellular Processes, 03 medical and health sciences, Biomimetic Materials, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, Fluctuation spectrum, ComputingMilieux_MISCELLANEOUS, [PHYS]Physics [physics], Physics::Biological Physics, Nanotubes, General Chemistry, Membrane nanotube, Condensed Matter Physics, 030104 developmental biology, Membrane, Optical tweezers, Temporal resolution, [PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other], Liposomes
Abstract: International audience; Pulling membrane nanotubes from liposomes presents a powerful method to gain access to membrane mechanics. Here we extend classical optical tweezers studies to infer membrane nanotube dynamics with high spatial and temporal resolution. We first validate our force measurement setup by accurately measuring the bending modulus of EPC membrane in tube pulling experiments. Then we record the position signal of a trapped bead when it is connected, or not, to a tube. We derive the fluctuation spectrum of these signals and find that the presence of a membrane nanotube induces higher fluctuations, especially at low frequencies (10-1000 Hz). We analyse these spectra by taking into account the peristaltic modes of nanotube fluctuations. This analysis provides a new experimental framework for a quantitative study of the fluctuations of nanotubular membrane structures that are present in living cells, and now classically used for in vitro biomimetic approaches.
Published: 2016
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37. Collision Induced Dissociation Mechanisms of Protonated Penta- and Octa-Glycine as Revealed by Chemical Dynamics Simulations

Author: Ara Cho, Kihyung Song, Soo Bok Lee, Riccardo Spezia, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Korea National University of Education, ANR-14-CE06-0029,DynBioReact,Développement et application des simulations de dynamique directe pour la réactivité des biomolécule(2014), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: Reaction mechanism, Collision-induced dissociation, Chemistry, 010401 analytical chemistry, Protonation, Bond breaking, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Dissociation (chemistry), 0104 chemical sciences, Chemical Dynamics, symbols.namesake, Fragmentation (mass spectrometry), Computational chemistry, symbols, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Instrumentation, Spectroscopy, ComputingMilieux_MISCELLANEOUS
Abstract: In this work, we have studied the collision-induced dissociation (CID) of protonated penta- and octa-glycine (both with –COOH and –CONH 2 C-terminal groups) by means of chemical dynamics simulations using a QM + MM approach. For the QM potential, a semi-empirical Hamiltonian (PM3) was employed. Simulations have shown that the full a n + and b n + series of fragments can be obtained. A detailed analysis of trajectories permitted to elucidate the mechanisms connecting reactants and products. In particular, both direct bond breaking and proton transfer initiated fragmentation pathways were observed. The two mechanisms are correlated with the way energy flows (or does not) through the modes after collision and before fragmentation. This study points out the importance of considering both mechanisms when modeling and studying fragmentation pathways of complex molecular systems.
Published: 2015
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38. Bimodal Acidity at the Amorphous Silica/Water Interface

Author: Marialore Sulpizi, Frederik Tielens, Dominique Costa, Morgane Pfeiffer-Laplaud, Marie-Pierre Gaigeot, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut de Recherche de Chimie Paris (IRCP), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Johannes Gutenberg - Universität Mainz = Johannes Gutenberg University (JGU), HRLS (Hermit) [2DSFG], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL (ENSCP)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF)-Centre National de la Recherche Scientifique (CNRS), Johannes Gutenberg - Universität Mainz (JGU), Chemistry, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), and Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)
Subjects: Siloxanes, Chemistry, Acidity, Interfaces, Thermodynamic integration, Silica, 02 engineering and technology, [CHIM.MATE]Chemical Sciences/Material chemistry, Noncovalent, interactions, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Amorphous solid, Ab initio molecular dynamics, General Energy, Deprotonation, Computational chemistry, Chemical physics, Physical and Theoretical Chemistry, Amorphous silica, 0210 nano-technology
Abstract: International audience; Understanding the microscopic origin of the acid base behavior of mineral surfaces in contact with water is still a challenging task, for both the experimental and the theoretical communities. Even for a relatively simple material, such as silica, the origin of the bimodal acidity behavior is still a debated topic. In this contribution we calculate the acidity of single sites on the humid silica surface represented by a model for the hydroxylated amorphous surface. Using a thermodynamic integration approach based on ab initio molecular dynamics, we identify two different acidity values. In particular, some convex geminals and some type of vicinals are very acidic (pKa = 2.9 and 2.1, respectively) thanks to a special stabilization of their deprotonated forms. This recalls the behavior of the out-of-plane silanols on the crystalline (0001) alpha-quartz surface, although the acidity here is even stronger. On the contrary, the concave geminals and the isolated groups present a quite high pKa (8.9 and 10.3, respectively), similar to the one of silicic acid in liquid water.
Published: 2015
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39. Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations

Author: Veronica Macaluso, Enrico Bodo, Riccardo Spezia, Università degli Studi di Roma 'La Sapienza' [Rome], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome], Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Chemistry, Coordination number, Solvation, Ab initio, Thermodynamics, surfaces, Quantum chemistry, Surfaces, Coatings and Films, Square antiprism, symbols.namesake, Molecular dynamics, coatings and films, Nuclear magnetic resonance, physical and theoretical chemistry, materials chemistry2506 metals and alloys, Polarizability, Physics::Atomic and Molecular Clusters, Materials Chemistry, symbols, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], van der Waals force, ComputingMilieux_MISCELLANEOUS
Abstract: We present a study of the solvation of lanthanoid(III) ions in liquid dimethyl sulfoxide (DMSO) using molecular dynamics simulations employing a newly developed polarizable force field. The van der Waals (vdW) parameters were obtained for La(3+) and Lu(3+) (the first and the last in the lanthanoid(III) series) using ab initio data. The parameters of the other ions can be extrapolated based on physical considerations without additional (and costly) quantum chemistry calculations. This extrapolation procedure has been successfully applied to Gd(3+). The outcomes of our simulations turn out to be in agreement with both the experimental data available in the literature and the ab initio results. A small adjustment of the vdW parameters further increases the agreement with experiments and has allowed us to provide structures, geometrical parameters, and coordination numbers. For heavy lanthanoids (Gd and Lu) we obtain clearly an 8-fold coordination, with a distorted square antiprism (SAP) geometry in agreement with EXAFS and XANES experiments; for the La(3+) ion, our force field predicts a mixed situation with both the 8-fold SAP and 9-fold geometry where the SAP structure is capped by a ninth molecule added over one face.
Published: 2015
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40. Collision-induced dissociation pathways of protonated Gly2NH2 and Gly3NH2 in the short time-scale limit by chemical dynamics and ion spectroscopy

Author: Kihyung Song, Jonathan Martens, Jos Oomens, Riccardo Spezia, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Van't Hoff Institute for Molecular Sciences, University of Amsterdam [Amsterdam] (UvA), Department of Chemistry, Korea National University of Education, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Molecular Spectroscopy (HIMS, FNWI), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), van ‘t Hoff Institute for Molecular Sciences, and Universiteit van Amsterdam (UvA)
Subjects: Collision-induced dissociation, Molecular Structure and Dynamics, Chemistry, 010401 analytical chemistry, Protonation, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Dissociation (chemistry), 0104 chemical sciences, Chemical Dynamics, Ion, Fragmentation (mass spectrometry), Chemical physics, Computational chemistry, Potential energy surface, Infrared multiphoton dissociation, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Instrumentation, Spectroscopy
Abstract: International audience; In this work we have studied the collision induced dissociation (CID) of C-terminally amidated, protonated di- and tri-glycine by means of chemical dynamics simulations from on-the-fly electronic structure calculations using a semi-empirical Hamiltonian. The simulations represent a collision event between the peptide and an Ar-atom addressing the reactivity at “short” time-scales, i.e. up to 5 ps. Simulations were performed for different protonation sites, greatly influencing the reactivity in agreement with what is known from the “mobile proton” model of peptide dissociation. Results are then combined with ESI-MS/MS experiments to determine the fragmentation patterns. Additionally, we used IRMPD spectra to elucidate the structure of these peptides before collisional activation and the structures of some of the CID products. Results are also compared with threshold CID experiments reported in the literature for the non-amidated peptides.Chemical dynamics simulations can provide details on the fragmentation pathways observed. We also show that it is possible to identify the protonation state(s) that are populated in the different steps involved in the fragmentation process. Finally, the chemical dynamics approach is shown to be complementary to the more typical theoretical study of the potential energy surface that becomes more problematic (and sometimes impossible) for systems of increasing complexity.
Published: 2015
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41. Multiscale study of gas slip flows in nanochannels

Author: Guy Lauriat, Vincent Brites, Céline Léonard, Quy-Dong To, Thanh Tung Pham, Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: gas–wall collision, anisotropic slip, Materials science, Surface finish, Slip (materials science), anisotropic surfaces, Kinetic energy, 01 natural sciences, 010305 fluids & plasmas, Momentum, Physics::Fluid Dynamics, tangential momentum accommodation coefficient, Molecular dynamics, 0103 physical sciences, General Materials Science, Boundary value problem, 010306 general physics, Anisotropy, density functional theory, Physics, Mechanical Engineering, Isotropy, Interaction model, Mechanics, [SPI.MECA]Engineering Sciences [physics]/Mechanics [physics.med-ph], Condensed Matter Physics, Multiscale modeling, molecular dynamics, Transverse plane, Classical mechanics, Mechanics of Materials, Density functional theory, Knudsen number
Abstract: The slip velocity effect at the wall interface becomes important when the Knudsen number is above 0.01. In most problems, the Maxwell slip model is used based on the Tangential Momentum Accommodation Coefficient (TMAC), a gas-wall couple constant. The original Maxwell slip theory is isotropic which is not suitable for strongly anisotropic surfaces. The present work presents a multi-scale analysis of the anisotropic slip phenomenon which comprises three stages: i) the ab-initio study of the gas-wall interaction potential ii) Molecular Dynamic (MD) computation of the isotropic/anisotropic TMAC coefficients on different surfaces iii) MD simulation of gas flows using an anisotropic surface model and comparison with the slip theory. The interaction between an Ar gas atom and a solid Pt fcc (111) slab is carried out using CRYSTAL 09 software and PBE functional for solids (PBEsol). The ab-initio based results including equilibrium distance and adsorption energy are in good agreement with empirical results in literature. The gas-wall potential is then decomposed to pair-wise potentials for Molecular Dynamics simulation. Next, the TMAC coefficients are computed using MD method with the pair-wise potential. The gas atoms are projected onto the solid slabs with different arriving angle and relative momentum changes are measured to determine the TMAC coefficients. Different types of surfaces are considered in this paper including perfectly smooth crystalline surface, randomly rough surfaces obtained from atom deposition simulations and, anisotropic surfaces with stripes. The phantom layer technique is used to maintain the bulk solid atoms at constant temperature allowing the study of the temperature effect. The orientation dependency of TMACs is computed and analyzed in comparison with isotropic/anisotropic scattering kernel models. Finally, we use MD method to simulate gas flows in nano channel. Instead of describing explicitly the solid atomic wall, an effective anisotropic gas wall collision mechanism with TMAC coefficients determined previously is adopted. A special MD wall boundary condition is proposed to mimic the mechanism. Both pressure and acceleration driven methods are used to simulate gas flows in slip and transitional regimes. In the former method, a constant gravity-like force is applied to the gas atoms. The latter method controls the kinetic pressure difference between the inlet and the outlet. Numerical results are then compared with analytical solutions issued from the anisotropic slip theory. It is shown that the extension of the Maxwell's model using two TMAC parameters can describe quite well the anistropic slip effect in the slip regime.
Published: 2015
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42. Multi-technique coupling for analysis of deuterium retention in carbon fiber composite NB31

Author: Cédric Pardanaud, J. Chêne, B. Pégourié, I. Beurroies, Hicham Khodja, G. Giacometti, P. Roubin, Céline Martin, E. Bernard, Loïc Marchetti, Ryuichi Sakamoto, Laboratoire d'Etudes des Eléments Légers (LEEL - UMR 3685), Nanosciences et Innovation pour les Matériaux, la Biomédecine et l'Energie (ex SIS2M) (NIMBE UMR 3685), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), National Institute for Fusion Science (NIFS), Institut de Recherche sur la Fusion par confinement Magnétique (IRFM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Physique des interactions ioniques et moléculaires (PIIM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Matériaux divisés, interfaces, réactivité, électrochimie (MADIREL), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Service d'Etudes du Comportement des Matériaux de Conditionnement (SECM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Mechanical Engineering, Monte Carlo method, Analytical chemistry, Porosimetry, 01 natural sciences, Fluence, 010305 fluids & plasmas, Ion, symbols.namesake, Deuterium, Mechanics of Materials, 0103 physical sciences, symbols, [CHIM]Chemical Sciences, General Materials Science, Surface layer, Irradiation, 010306 general physics, Raman spectroscopy
Abstract: International audience; This paper presents an extensive set of measurements from complementary surface analysis techniques performed for characterizing deuterium retention in carbon fiber composite Sepcarb®NB31 subsequently to a deuterium beam exposition: adsorption isotherm measurements and Hg porosimetry to characterize the porous network, coupled deuterium beam exposure and in situ µ-NRA analysis to follow the dynamics of the penetration of the retained deuterium in the material, TEM and Raman microscopy to investigate the change in the material structure induced by ion irradiation, and finally TPD to estimate the respective proportion of deuterium retained in the surface layer and in the bulk material. The parameters extracted from this set of characterizations are introduced in a 2D Monte Carlo model which couples the propagation of deuterium and eroded carbon atoms in a network of rectilinear pores and plasma–surface interaction parameters from the SRIM code. The simulations reproduce satisfactorily the main features of the measured deuterium concentration profile and behavior of the retained deuterium amount with incident fluence, validating the physical picture of deuterium retention in CFC as due to the simultaneous implantation of the incident ions in the few 10-nm-depth layer the closest to the surface and penetration of atoms deeper in the material (several tens of microns) through the pore network
Published: 2015
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43. Assignment of IR bands of isolated and protein-bound Peridinin in its fundamental and triplet state by static FTIR, time-resolved step-scan FTIR and DFT calculations

Author: Elizabeth Kish, Bruno Robert, Riccardo Spezia, Alberto Mezzetti, Service de Bioénergétique, Biologie Stucturale, et Mécanismes (SB2SM), Institut de Biologie Intégrative de la Cellule (I2BC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Biologie Intégrative de la Cellule (I2BC), Université Paris-Sud - Paris 11 (UP11)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Sud - Paris 11 (UP11)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Spectrochimie Infrarouge et Raman - UMR 8516 (LASIR), Centre National de la Recherche Scientifique (CNRS)-Université de Lille, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Université d'Évry-Val-d'Essonne (UEVE)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Service de Bioénergétique, Biologie Stucturale, et Mécanismes ( SB2SM ), Centre National de la Recherche Scientifique ( CNRS ) -Institut de Biologie Intégrative de la Cellule ( I2BC ), Université Paris-Sud - Paris 11 ( UP11 ) -Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ) -Université Paris-Sud - Paris 11 ( UP11 ) -Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire de Spectrochimie Infrarouge et Raman - UMR 8516 ( LASIR ), Université de Lille-Centre National de la Recherche Scientifique ( CNRS ), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement ( LAMBE - UMR 8587 ), Commissariat à l'énergie atomique et aux énergies alternatives ( CEA ) -Université de Cergy Pontoise ( UCP ), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne ( UEVE ) -Université Paris-Saclay-Centre National de la Recherche Scientifique ( CNRS )
Subjects: Light-harvesting systems, Infrared, ved/biology, Organic Chemistry, ved/biology.organism_classification_rank.species, Molecular vibrations, Peridinin, Photochemistry, Step-scan FTIR, Carotenoids, Analytical Chemistry, Inorganic Chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry.chemical_compound, chemistry, Excited state, Molecular vibration, Amphidinium carterae, [ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistry, Infrared difference spectroscopy, Molecule, Triplet state, Fourier transform infrared spectroscopy, Spectroscopy
Abstract: The vibrational properties of Peridinin in its fundamental state and in the excited triplet state have been investigated by DFT calculations and static and time-resolved FTIR spectroscopy. The infrared spectrum of Peridinin in its fundamental state has been explored in the whole 2000-600 cm-1 range, and interpreted in term of molecular vibrations. In particular, new infrared bands have been identified and assigned to specific molecular vibrations. 3Peridinin molecular vibrations have also been investigated by DFT calculations. In addition, putative IR bands belonging to Peridinin and 3Peridinin have been identified in the step-scan FTIR difference spectrum of the Peridinin-Chlorophyll a-Protein from Amphidinium carterae, where light induce formation of a triplet state localized on one or more Peridinins. The exact nature of the triplet state formed in Peridinin-Chlorophyll a-Protein from dinoflagellates, in particular the possible involvement in this triplet state of 3Chlorophyll a, has been largely debated in the last few years (see Carbonera et al., 2014 [3]); time-resolved differential FTIR experiments have played a key role in this debate. Identification of IR marker bands for the main molecule (Peridinin) implicated in this photophysical process is therefore particularly important and makes this study a significant step towards the full understanding of Peridinin-Chlorophyll-a-Proteins photophysics.
Published: 2015
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44. New semi-conducting rotaxane based on β-cyclodextrin and anthracene moieties

Author: Khaled Hriz, David Kreher, Nejmeddine Jaballah, Nathalie Jarroux, Mustapha Majdoub, Fabrice Mathevet, Safa Teka, Laboratoire des Interfaces et Matériaux Avancés [Monastir] (LIMA), Faculté des Sciences de Monastir (FSM), Université de Monastir - University of Monastir (UM)-Université de Monastir - University of Monastir (UM), Chimie des polymères (LCP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut Parisien de Chimie Moléculaire (IPCM), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de synthèse organique (DCSO), École polytechnique (X)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Unité de Chimie et Procédés (UCP), École Nationale Supérieure de Techniques Avancées (ENSTA Paris), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Interfaces et Matériaux Avancés (LIMA), Faculté des Sciences de Monastir, Institut Parisien de Chimie Moléculaire (IPCM), Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: Anthracene, Materials science, Rotaxane, Photoluminescence, β-Cyclodextin, Thin film morphology, [CHIM.ORGA]Chemical Sciences/Organic chemistry, Mechanical Engineering, Quantum yield, Condensed Matter Physics, Photochemistry, chemistry.chemical_compound, chemistry, Absorption edge, Mechanics of Materials, Electron affinity, General Materials Science, Cyclic voltammetry, HOMO/LUMO, Semi-conducting material
Abstract: International audience; A new rotaxane (BPAAn/β-CD), consisting of an anthracene-based semi-conducting material (BPAAn) encapsulated into β-cyclodextrin (β-CD), has been synthesized via the Williamson reaction in solvent-free conditions. The supramolecular structure of the compound was confirmed by NMR and FT-IR spectroscopies. The optical and morphological properties of this organic material were investigated by UV–visible absorption, photoluminescence spectroscopy and atomic force microscopy. BPAAn/β-CD film has an optical gap of 2.9 eV and exhibits green photoluminescence. An optical gap of 2.9 eV was estimated from the absorption edge of the rotaxane thin film. The BPAAn/β-CD exhibits a blue photoluminescence in dilute solution; whereas, a green emission was observed in the solid state, due to the π–π interaction in the anthracene moieties. The rotaxane shows a significantly enhanced PL quantum yield and improved film quality in comparison with the free BPAAn. The HOMO and LUMO levels were estimated using cyclic voltammetry analysis, and show enhanced electron affinity of the BPAAn in its complexed form. A single-layer device with the configuration [ITO/rotaxane/Aluminum] has been elaborated and showed low turn-on voltage of 5 V.
Published: 2015
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45. Poly(2-methyl-2-oxazoline)-b-poly(tetrahydrofuran)-b-poly(2-methyl-2-oxazoline) Amphiphilic Triblock Copolymers: Synthesis, Physicochemical Characterizations, and Hydrosolubilizing Properties

Author: Cécile Huin, Bazoly Rasolonjatovo, Pierre Lehn, Philippe Guégan, Véronique Bennevault-Celton, Tristan Montier, William Même, Jean-Pierre Gomez, Cristine Gonçalves, Hervé Cheradame, Patrick Midoux, Tony Le Gall, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de biophysique moléculaire (CBM), Université d'Orléans (UO)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), INSERM U613, IFR148, IFR148 ScInBioS, Université de Brest (UBO)-Université de Brest (UBO), Institut Parisien de Chimie Moléculaire (IPCM), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Université d'Orléans (UO)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), and Université d'Orléans (UO)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
Subjects: Curcumin, Polymers and Plastics, Polymers, [SDV]Life Sciences [q-bio], Bioengineering, Micelle, Ring-opening polymerization, Biomaterials, Surface-Active Agents, Amphiphile, Polymer chemistry, Materials Chemistry, Copolymer, Polyamines, Humans, Butylene Glycols, Micelles, Drug Carriers, Aggregation number, Chemistry, Cationic polymerization, Poloxamer, HEK293 Cells, Solubility, Critical micelle concentration, Hydrophobic and Hydrophilic Interactions, HeLa Cells
Abstract: International audience; Block copolymers assembled into micelles have gained a lot of attention to improve drug delivery. The recent drawbacks of the poly(ethylene oxide) blocks (PEO) contained in amphiphilic pluronics derivatives made of a central poly(propylene oxide) block surrounded by two PEO blocks were recently revealed, opening the way to the design of new amphiphilic block copolymers able to self-assemble in water and to entrap molecules of interest. Here, a family of p(methyloxazoline)-b-p(tetrahydrofuran)-b-p(methyloxazoline) triblock copolymers (called TBCP) is synthesized using cationic ring opening polymerization. Studies of micelle formation using dynamic light scattering, isothermal titration calorimetry (ITC), NMR diffusion-ordered spectroscopy (DOSY), and fluorescence experiments lead us to draw a relationship between copolymer structure and the physicochemical properties of the block copolymers (critical micellar concentration (CMC), Nagg, core diameter, shell thickness, etc.). The packing parameter of the block copolymers indicates the formation of a core–corona structure. Hydrosolubilizing properties of TBCPs were exemplified with curcumin selected as a highly insoluble drug model. Curcumin, a natural polyphenolic compound, has shown a large spectrum of biological and pharmacological activity, including anti-inflammatory, antimicrobial, antioxidant, and anticarcinogenic activities. An optimized formulation process reveals that the aggregation number is the parameter affecting drug encapsulation. Patch clamp experiments carried out to study the interaction of TBCP with the cell membrane demonstrate their permeation property suitable to promote the cellular internalization of curcumin.
Published: 2015
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46. Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species

Author: Alvaro Cimas, Vincent Brites, Marie-Pierre Gaigeot, Riccardo Spezia, James M. Lisy, Nicolas Sieffert, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Département de Chimie Moléculaire (DCM), Université Joseph Fourier - Grenoble 1 (UJF)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), University of Illinois at Urbana-Champaign [Urbana], University of Illinois System, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Joseph Fourier - Grenoble 1 (UJF), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université Joseph Fourier - Grenoble 1 (UJF)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Time Factors, Surface Properties, Nanotechnology, 02 engineering and technology, Lithium, Molecular Dynamics Simulation, 010402 general chemistry, Kinetic energy, 01 natural sciences, Cluster (physics), Physical and Theoretical Chemistry, Conformational isomerism, Internal energy, Chemistry, Water, 021001 nanoscience & nanotechnology, Potential energy, Transition state, 0104 chemical sciences, Computer Science Applications, Kinetics, Chemical physics, Potential energy surface, Quantum Theory, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], 0210 nano-technology, Isomerization
Abstract: International audience; Combined theoretical DFT-MD and RRKM methodologies and experimental spectroscopic infrared predissociation (IRPD) strategies to map potential energy surfaces (PES) of complex ionic clusters are presented, providing lowest and high energy conformers, thresholds to isomerization, and cluster formation pathways. We believe this association not only represents a significant advance in the field of mapping minima and transition states on the PES but also directly measures dynamical pathways for the formation of structural conformers and isomers. Pathways are unraveled over picosecond (DFT-MD) and microsecond (RRKM) time scales while changing the amount of internal energy is experimentally achieved by changing the loss channel for the IRPD measurements, thus directly probing different kinetic and isomerization pathways. Demonstration is provided for Li(+)(H2O)3,4 ionic clusters. Nonstatistical formation of these ionic clusters by both direct and cascade processes, involving isomerization processes that can lead to trapping of high energy conformers along the paths due to evaporative cooling, has been unraveled.
Published: 2015
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47. XAS examination of glutathione cobalt complexes in solution

Author: Christophe Den Auwer, Carole Bresson, Pier Lorenzo Solari, Riccardo Spezia, Christopher K. Jankowski, Laboratoire de développement Analytique Nucléaire Isotopique et Elémentaire (LANIE), Service d'études analytiques et de réactivité des surfaces (SEARS), Département de Physico-Chimie (DPC), CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction de l'Energie Nucléaire (CEA-DEN), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Département de Physico-Chimie (DPC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Université de Moncton, Institut de Chimie de Nice (ICN), Centre National de la Recherche Scientifique (CNRS)-Université Nice Sophia Antipolis (... - 2019) (UNS), Université Côte d'Azur (UCA)-Université Côte d'Azur (UCA), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Côte d'Azur (UCA)-Université Nice Sophia Antipolis (... - 2019) (UNS), COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Nice Sophia Antipolis (1965 - 2019) (UNS), and COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Côte d'Azur (UCA)
Subjects: X-ray absorption spectroscopy, Coordination sphere, Valence (chemistry), Extended X-ray absorption fine structure, Absorption spectroscopy, XAS, Inorganic chemistry, chemistry.chemical_element, Cobalt, Biochemistry, DFT, Glutathione, XANES, NMR, 3. Good health, Inorganic Chemistry, X-Ray Absorption Spectroscopy, chemistry, Oxidation state, Coordination Complexes, Physical chemistry, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract: International audience; In the present work, we have investigated the coordination modes of cobalt with glutathione (γ-l-glutamyl-l-cysteinyl-glycine, GSH). A systematic study of cobalt-GSH complexes at basic and neutral pH has been undertaken with a multi-spectroscopic approach combined with quantum chemistry calculations. XAS (x-ray absorption spectroscopy) has been performed at the cobalt K edge in order to shed light into the cation coordination sphere and formal oxidation states. XANES (x-ray absorption near edge structure) enabled to show that in basic and neutral media, cobalt oxidation state is equal to +III and +II respectively. EXAFS (extended x-ray absorption fine structure) provided indications on the donor atoms involved in the coordination with cobalt as well as the bond lengths. DFT (density functional theory)-based calculations and NMR experiments have been performed to assess the most stable structure of the cobalt-GSH complex in basic conditions.
Published: 2015
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48. Corrosion and cathodic protection of carbon steel in the tidal zone: Products, mechanisms and kinetics

Author: Refait, Philippe, Refait, Ph., Jeannin, M., Sabot, R., Antony, H., Pineau, S., Laboratoire des Sciences de l'Ingénieur pour l'Environnement - UMR 7356 (LaSIE), Université de La Rochelle (ULR)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'Etude des Matériaux en Milieux Agressifs (LEMMA), Université de La Rochelle (ULR), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), CORRODYS : laboratoire corrosion biocorrosion, ACCOAST, Laboratoire des Sciences de l'Ingénieur pour l'Environnement (LaSIE), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Corrodys, Centre de Corrosion Marine et Biologique, and Corrodys
Subjects: [PHYS]Physics [physics], Materials science, Carbon steel, Galvanic anode, Open-circuit voltage, General Chemical Engineering, Metallurgy, General Chemistry, engineering.material, Corrosion, Cathodic protection, [SPI.MAT]Engineering Sciences [physics]/Materials, chemistry.chemical_compound, symbols.namesake, [SPI]Engineering Sciences [physics], chemistry, engineering, symbols, [CHIM]Chemical Sciences, General Materials Science, 14. Life underwater, Raman spectroscopy, Calcareous, ComputingMilieux_MISCELLANEOUS, Magnetite
Abstract: Carbon steel coupons were set in the tidal zone of a French seaport for 7 years with or without cathodic protection. The average corrosion rates decreased from 90 μm yr −1 to 9 μm yr −1 under cathodic protection. The corrosion product layers covering the unprotected coupons, characterized by Raman spectroscopy and X-ray diffraction, were mainly made up of magnetite and Fe(III) oxyhydroxides, with magnetite being clearly predominant. The products of the residual corrosion process under cathodic protection, similar to those observed at open circuit potential, formed a thin layer on the steel surface under the calcareous deposit.
Published: 2015
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49. Ab initio investigations on the CaO2+ dication

Author: Frédéric Le Quéré, Céline Léonard, Vincent Brites, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Centre National de la Recherche Scientifique (CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Université Paris-Est Marne-la-Vallée (UPEM), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Double ionization, MRCI+Q, Ab initio, Calcium monoxide, Vibronic states, 010402 general chemistry, CaO, 01 natural sciences, 7. Clean energy, Biochemistry, Dissociation (chemistry), Ab initio quantum chemistry methods, Computer Science::Systems and Control, 0103 physical sciences, Physical and Theoretical Chemistry, Physics::Chemical Physics, Adiabatic process, 010304 chemical physics, Chemistry, Spin–orbit interaction, Condensed Matter Physics, Stable dication, 0104 chemical sciences, Dication, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Spin–orbit coupling, Atomic physics, Ground state
Abstract: International audience; The low-lying electronic states of the CaO2+ dication are investigated using high level ab initio calculations. The electronic states converging to the first and third dissociation limits are found to be thermochemically stable, with dissociation energies ranging from 0.17 eV to 0.83 eV. The electronic ground state is of 3Sigma− nature and the adiabatic double ionization energy of CaO is computed at 21.16 eV. The main spectroscopic constants of the five low-lying bound electronic states of CaO2+ are reported. The spin-orbit coupling terms related to the X3Sigma− and A3Pi states are computed and used to calculate the vibronic levels of these states.
Published: 2015
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50. Design of metal organic framework–enzyme based bioelectrodes as a novel and highly sensitive biosensing platform

Author: Christian Serre, Anastasia Permyakova, Tania Hidalgo Crespo, Annie Chaussé, Nathalie Steunou, Clémence Sicard, Ludovic Legrand, Snehangshu Patra, Laboratoire réactivité et chimie des solides (LRCS), Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS), Reseau sur le Stockage Electrochimique de l'Energie (RS2E), FR CNRS 3459, France, Réseau sur le stockage éléctrochimique de l'énergie, Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Centre National de la Recherche Scientifique (CNRS), Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Diderot - Paris 7 (UPD7), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Materials science, Biocompatibility, Glucose oxidases (GOx), Iron, [SDV]Life Sciences [q-bio], Inorganic chemistry, Biomedical Engineering, Nanoparticle, Chemical detection, Platinum nanoparticles, High specific surface area, Physicochemical property, Specific surface area, General Materials Science, Glucose oxidase, Platinum nano-particles, Platinum, Nanocomposite, Electrocatalytic performance, biology, Organometallics, Crystalline materials, General Chemistry, General Medicine, Catalytic oxidation, Metal organic framework, Biosensors, Glucose, biology.protein, Nanoparticles, Immobilization matrices, Glucose sensors, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Mesoporous material, Biosensor, Biosensing platforms
Abstract: International audience; Nanocomposites combining the mesoporous iron(III) trimesate MIL-100(Fe) (MIL: Matériaux Institut Lavoisier) and platinum nanoparticles (Pt-NPs) have been used as immobilization matrices of glucose oxidase (GOx). Due to the physico-chemical properties of Pt-NPs (electroactivity) and MIL-100(Fe) (high specific surface area and pore volume, biocompatibility), the resulting GOx–MIL-100(Fe)–PtNP bioelectrode exhibits excellent electrocatalytic performances for glucose detection. This novel glucose biosensor presents a high sensitivity of 71 mA M−1 cm−2 under optimum conditions and a low limit of detection of 5 μM with low response time (
Published: 2015
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