Search

Abstract We introduce the MORE-Q dataset, a quantum-mechanical (QM) dataset encompassing the structural and electronic data of non-covalent molecular sensors formed by combining 18 mucin-derived olfactorial receptors with 102 body odor volatilome (BOV) molecules. To have a better understanding of their intra- and inter-molecular interactions, we have performed accurate QM calculations in different stages of the sensor design and, accordingly, MORE-Q splits into three subsets: i) MORE-Q-G1: QM data of 18 receptors and 102 BOV molecules, ii) MORE-Q-G2: QM data of 23,838 BOV-receptor configurations, and iii) MORE-Q-G3: QM data of 1,836 BOV-receptor-graphene systems. Each subset involves geometries optimized using GFN2-xTB with D4 dispersion correction and up to 39 physicochemical properties, including global and local properties as well as binding features, all computed at the tightly converged PBE+D3 level of theory. By addressing BOV-receptor-graphene systems from a QM perspective, MORE-Q can serve as a benchmark dataset for state-of-the-art machine learning methods developed to predict binding features. This, in turn, can provide valuable insights for developing the next-generation mucin-derived olfactory receptor sensing devices.

The cownose ray (Rhinoptera bonasus) faces vulnerability primarily due to unregulated fishing, resource overexploitation, and habitat degradation. Consequently, individuals maintained under human care play a pivotal role in species conservation, particularly when their welfare is prioritized. Achieving optimal welfare in aquarium settings relies heavily on effective management practices, notably environmental enrichment. However, research on the efficacy of such techniques for cownose rays remains limited. Thus, this study sought to evaluate the impact of various food enrichment items on the behavior of four individuals at the São Paulo Aquarium in Brazil. The project encompassed three phases: baseline, enrichment, and post-enrichment. Enrichment items, designed to mimic the species’ natural foraging behavior, included an ice block containing food, food hidden in vegetables fixed to structures at the bottom of the tank, a tray with substrate and food, and a perforated plastic container with food inside. Behavioral observations utilized focal sampling with instantaneous recording every minute. Results showed increased foraging activity in the post-enrichment phase, whereas swimming increased and following behaviors decreased during the enrichment phase. Additionally, foraging behaviors predominantly occurred near the aquarium bottom. Overall, findings suggest that enrichment items effectively stimulated natural behaviors in cownose rays and were very attractive to the fish, advocating for their integration into species management protocols to enhance welfare.

Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the modification of the work function. In the current investigation, we address the mechanisms behind the work function change (WFC) for the adsorption of four common volatile organic compounds (toluene, ethanol, 2-Furfurylthiol, and guaiacol) on different nitrogen-doped graphene-based 2D materials using density functional theory. We show that competition between the surface dipole moment change induced by spatial charge redistribution, the one induced by the pure adsorbate, and the one caused by the surface deformation can quantitatively predict the work function change. Furthermore, we also show this competition can explain the non-growing work function change behavior in the increasing concentrations of nitrogen-doped graphenes. Finally, we propose possible design principles for WFC of VOCs interacting with N-doped graphene materials.

Abstract The recent Coronavirus Disease 2019 (COVID‐19) outbreak strongly propels advancements in biosensor technology, leading to the emergence of novel methods for virus detection. Among them, those using nanostructured field‐effect transistors (FETs) provide an ultrasensitive approach toward point‐of‐care diagnostics. However, the application of these biosensors in analyzing biofluids has been limited by their reduced screening length in high ionic strength liquids. To address this challenge, a solution is presented involving the surface modification of FETs with a hydrogel based on star‐shaped polyethylene glycol. This hydrogel is loaded with specific antibodies against the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) spike protein. By incorporating the hydrogel, the effective Debye length is effectively increased, thereby preserving the sensitivity in biofluids. The efficacy of this approach is demonstrated by employing silicon nanonet‐based FETs for the detection of viral antigens in both buffer and saliva, as well as cultured viral particle dispersions. Moreover, positive and negative patient samples are successfully differentiated, showcasing the practical application of this method. Finally, a theoretical frame is proposed to elucidate the underlying mechanism behind the preservation of sensitivity.

Translocation of larger molecules through graphene holds potential for molecular sieving, however it is rarely observed. Here, the authors show the radical polymerization of vinyl monomers via their translocation through a single layer graphene to a monolayer initiator and additionally study the monomer-graphene interactions.

Abstract The mechanical response of patterned graphene nanoribbons (GNRs) with a width less than 100 nm was studied in-situ using quantitative tensile testing in a transmission electron microscope (TEM). A high degree of crystallinity was confirmed for patterned nanoribbons before and after the in-situ experiment by selected area electron diffraction (SAED) patterns. However, the maximum local true strain of the nanoribbons was determined to be only about 3%. The simultaneously recorded low-loss electron energy loss spectrum (EELS) on the stretched nanoribbons did not reveal any bandgap opening. Density Functional Based Tight Binding (DFTB) simulation was conducted to predict a feasible bandgap opening as a function of width in GNRs at low strain. The bandgap of unstrained armchair graphene nanoribbons (AGNRs) vanished for a width of about 14.75 nm, and this critical width was reduced to 11.21 nm for a strain level of 2.2%. The measured low tensile failure strain may limit the practical capability of tuning the bandgap of patterned graphene nanostructures by strain engineering, and therefore, it should be considered in bandgap design for graphene-based electronic devices by strain engineering.

The provision of health services should be carried attached to the scientific and ethical principles of medicine. The negative to accept blood transfusion by Jehovah's Witnesses, when indicated, determines a conflict and a challenge for physicians. We discuss concepts related to this complex situation, including: Freedom of religion and belief, patients’ rights, regulatory framework that applies to providers of health services and medical rights. Which should be taken into account in these situations to make an informed decision from the legal and ethical point of view.

The helical distribution of the electronic density in chiral molecules, such as DNA and bacteriorhodopsin, has been suggested to induce a spin−orbit coupling interaction that may lead to the so-called chirality-induced spin selectivity (CISS) effect. Key ingredients for the theoretical modelling are, in this context, the helically shaped potential of the molecule and, concomitantly, a Rashba-like spin−orbit coupling due to the appearance of a magnetic field in the electron reference frame. Symmetries of these models clearly play a crucial role in explaining the observed effect, but a thorough analysis has been largely ignored in the literature. In this work, we present a study of these symmetries and how they can be exploited to enhance chiral-induced spin selectivity in helical molecular systems.

A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic design strategies for smart nanodevices and nanomaterials. This requires the combination of computationally efficient atomistic methodologies with quantum transport based approaches. Here, we review our recent work on this problem, by presenting selected applications of the PHONON tool to the description of phonon transport in nanostructured materials. The PHONON tool is a module developed as part of the Density-Functional Tight-Binding (DFTB) software platform. We discuss the anisotropic phonon band structure of selected puckered two-dimensional materials, helical and horizontal doping effects in the phonon thermal conductivity of boron nitride-carbon heteronanotubes, phonon filtering in molecular junctions, and a novel computational methodology to investigate time-dependent phonon transport at the atomistic level. These examples illustrate the versatility of our implementation of phonon transport in combination with density functional-based methods to address specific nanoscale functionalities, thus potentially allowing for designing novel thermal devices.

Acquired aplastic anemia is an autoimmune-mediated bone marrow failure syndrome. The mechanism by which such an autoimmune reaction is initiated is unknown. Whether and how the genetic lesions detected in patients cause autoimmune bone marrow failure have not yet been determined. We found that mice with spontaneous deletion of the TGFβ-activated kinase-1 gene in a small subset of hematopoietic cells developed bone marrow failure which resembled the clinical manifestations of acquired aplastic anemia patients. Bone marrow failure in such mice could be reversed by depletion of CD4+ T lymphocytes or blocked by knockout of interferon-γ, suggesting a Th1-cell-mediated autoimmune mechanism. The onset and progression of bone marrow failure in such mice were significantly accelerated by the inactivation of tumor necrosis factor-α signaling. Tumor necrosis factor-α restricts autoimmune bone marrow failure by inhibiting type-1 T-cell responses and maintaining the function of myeloid-derived suppressor cells. Furthermore, we determined that necroptosis among a small subset of mutant hematopoietic cells is the cause of autoimmune bone marrow failure because such bone marrow failure can be prevented by deletion of receptor interacting protein kinase-3. Our study suggests a novel mechanism to explain the pathogenesis of autoimmune bone marrow failure.

An increased risk of ALS has been reported for veterans, varsity athletes, and professional football players. The mechanism underlying the increased risk in these populations has not been identified; however, it has been proposed that motor nerve injury may trigger immune responses which, in turn, can accelerate the progression of ALS. Accumulating evidence indicates that abnormal immune reactions and inflammation are involved in the pathogenesis of ALS, but the specific immune cells involved have not been clearly defined. To understand how nerve injury and immune responses may contribute to ALS development, we investigated responses of CD4+ T cell after facial motor nerve axotomy (FNA) at a presymptomatic stage in a transgenic mouse model of ALS (B6SJL SOD1G93A). SOD1G93A mice, compared with WT mice, displayed an increase in the basal activation state of CD4+ T cells and higher frequency of Th17 cells, which were further enhanced by FNA. In conclusion, SOD1G93A mice exhibit abnormal CD4+ T cell activation with increased levels of Th17 cells prior to the onset of neurological symptoms. Motor nerve injury exacerbates Th17 cell responses and may contribute to the development of ALS, especially in those who carry genetic susceptibility to this disease.

Blood samples from 159 birds of the New-world family Tyrannidae (the flycatchers) from the eastern plains of Colombia, were examined for haematozoa parasites, in 1999-2000. Haematozoa were detected in six of 20 species. The overall prevalence was 10.1%. The most common parasites detected were microfilariae, followed by Trypanosoma and Plasmodium. The highest prevalence (9.6%) was found in the Ochre-bellied Flycatcher (Mionectes oleaginea). Mixed infections with more than one genus of blood parasite were rare and most infections encountered were of low intensity. The results of this study suggest an important role of ecologically diverse conditions determining composition, transmission, and prevalence of a blood parasite fauna, presumably through host interaction population density. Some new host parasite relationship records are presented.

The cownose ray (Rhinoptera bonasus) faces vulnerability primarily due to unregulated fishing, resource overexploitation, and habitat degradation. Consequently, individuals maintained under human care play a pivotal role in species conservation, particularly when their welfare is prioritized. Achieving optimal welfare in aquarium settings relies heavily on effective management practices, notably environmental enrichment. However, research on the efficacy of such techniques for cownose rays remains limited. Thus, this study sought to evaluate the impact of various food enrichment items on the behavior of four individuals at the São Paulo Aquarium in Brazil. The project encompassed three phases: baseline, enrichment, and post-enrichment. Enrichment items, designed to mimic the species' natural foraging behavior, included an ice block containing food, food hidden in vegetables fixed to structures at the bottom of the tank, a tray with substrate and food, and a perforated plastic container with food inside. Behavioral observations utilized focal sampling with instantaneous recording every minute. Results showed increased foraging activity in the post-enrichment phase, whereas swimming increased and following behaviors decreased during the enrichment phase. Additionally, foraging behaviors predominantly occurred near the aquarium bottom. Overall, findings suggest that enrichment items effectively stimulated natural behaviors in cownose rays and were very attractive to the fish, advocating for their integration into species management protocols to enhance welfare. [ABSTRACT FROM AUTHOR]

Sindbis virus (SINV), is an Alphavirus of the family Togaviridae. This zoonotic arbovirus is transmitted by mosquitoes, primarily from the Culex genus, with bird species acting as amplifying vertebrate hosts. Occasionally it can also affect humans that are accidental hosts. SINV genotype I (SINV-I) has been isolated in mosquitoes and birds in South Africa and Northern Europe, producing fever outbreaks. In the last decades, there were several detections of SINV in Europe. In 2022, during the West Nile virus (WNV) mosquito surveillance program in Andalucía (Spain) implemented by the regional health administration, we detected the presence of both SINV and WNV in a Culex perexiguus pool, representing the first detection of SINV in Spain. After this finding, we screened 1149 mosquito pools to determine the status of SINV circulation in western Andalucía. We identified for the first time the presence of SINV in five different mosquito species. Culex perexiguus presented the highest infection rate by SINV. In addition, SINV was geographically widespread and distributed in four out of the five Andalucía's provinces studied, with Cadiz presenting the highest infection rate. All SINV genomes from Southwestern Spain characterised in this study belonged to SINV-I, previously detected in Europe and Africa. These isolated SINV-I strains presented low molecular variation among them and in the phylogenomic analyses they formed a monophyletic group that clustered with strains from Algeria and Kenya. These results suggest that, around 2017, a single new SINV introduction into the European continent occurred, probably from Northern (Algeria) or Central Africa.