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In this paper, we review both development and applications of the atom-bond electronegativity equalization method fused into molecular mechanics, i.e., ABEEM/MM polarizable force field (FF). We will focus on the applications of the ABEEM/MM in pure water systems, chemical and biomolecular ion-containing systems, small molecules and biomolecules, etc. The results show that the performance of ABEEM/MM is generally better than that of the commonly used nonpolarizable force fields.

Objective Polycystic ovary syndrome (PCOS) is a common gynecological endocrine disease in reproductive women, and the endocrine levels are also affected by diseases. The aim of this study was to determine the effect of thrombospondin-1 (TSP-1) on PCOS rat model. Methods We established the PCOS rat model, the serum hormones including TSP-1 expression were determined and morphological characteristics were investigated to evaluate the model. These above endocrine and morphological features were investigated again to evaluate the effect of TSP-1 treatment. Results In the PCOS model group, the serum hormones change (higher luteinizing hormone, testosterone and estrogen) and decreased TSP-1 expression levels were found compared with the control group. Besides, the morphological characteristics of PCOS were also observed in the model group. After TSP-1 treatment, the higher TSP-1, ANGPT2, PDGFB and PDGFD expression levels, the lower LH and T levels, decreased vessel density as well as VEGFA and ANGPT1 expression levels were found compared with the control group, and the ovary morphological changes were also observed in the TSP-1 experimental group. Conclusions TSP-1 delivery system might be an alternative therapy for PCOS treatment.

Controlling proliferation and aflatoxin production by Aspergillus flavus is a pressing challenge for global food safety and security. Marine bacterium Staphylococcus saprophyticus strain L-38 showed excellent antifungal activity toward A. flavus in vitro and in vivo. In sealed, non-contact confrontation assays, L-38 completely inhibited conidial germination and mycelial growth of A. flavus through the production of volatile organic compounds (VOCs). Gas chromatography-mass spectrometry identified 3,3-dimethyl-1,2-epoxybutane (3-DE) as the most abundant VOC (32.61% of total peak area, 78% matching). Exposure of A. flavus cultures to synthetic 3-DE similarly demonstrated strong inhibition of growth. Moreover, culture of L-38 in a sealed chamber with maize or peanuts artificially inoculated with A. flavus, at high water activity, resulted in significant inhibition of A. flavus germination and aflatoxin biosynthesis. Scanning electron microscopy of these samples revealed severe damage to conidial cells and hyphae compared to samples not exposed to L-38. L-38 also showed broad and effective antifungal activity toward eight other phytopathogenic fungi including Aspergillus niger, Fusarium verticillioides, Fusarium graminearum, Sclerotinia sclerotiorum, Rhizoctonia solani, Alternaria alternata, Monilinia fructicola, and Botrytis cinerea. This work introduces S. saprophyticus L-38 as a potential biocontrol agent and demonstrates the efficacy of the volatile 3-DE in the control of A. flavus and other destructive plant pathogens for post-harvest food safety.

Fumonisin B1 (FB1) contamination in cereals and cereal products remains an important aspect of food safety because of its wide distribution and the potential health hazard. However, only a few microorganisms have been reported to effectively degrade FB1. In this present study, a bacterial consortium SAAS79 with highly FB1-degrading activity was isolated from the spent mushroom compost. The combination of antibiotic-driven selection and 16S rDNA sequencing identified the Pseudomonas genus as the key FB1-degrading member. The microbial consortium could degrade more than 90% of 10 μg/mL FB1 after incubation for 24 h at pH of 5–7 and temperature of 28–35 °C. The enzymes from the intracellular space were proved to be responsible for FB1 degradation, which eliminated about 90% of 10 μg/mL FB1 in 3 h. Besides, liquid chromatography time-of-flight mass spectrometry (LC-TOF/MS) analysis identified two degradation products of FB1, and their toxicity on the monkey kidney cells (MARC-145) was significantly lower (p

Previous studies have shown that ghrelin, a peptide produced in the stomach, attenuates acute lung injury (ALI) in various animal models, and that some of these effects are associated with inhibition of the nuclear factor κB signaling pathway. This study investigated whether ghrelin exerts beneficial effects on hemorrhagic shock (HS)-induced ALI by modulating nuclear factor κB inhibitor kinase/nuclear factor κB inhibitor/nuclear factor κB (IKK/IκBα/NF-κB) pathway activity. HS was induced in male SD rats by withdrawing blood to a mean arterial pressure (MAP) of 40 mm Hg for 1 h; rats then received ghrelin (10 nmol/kg) or vehicle intravenously and were resuscitated with the shed blood and an equal volume of Ringer lactate solution followed by observation for 2 h. After resuscitation, samples were collected and analyzed for lung histopathology, wet to dry weight ratio (W/D), bronchoalveolar lavage fluid (BALF) protein, neutrophil infiltration, plasma inflammatory cytokines (TNF-α and IL-6), and cytoplasmic phosphorylated IKKβ, IκBα, phosphorylated IκBα and nuclear NF-κB expression. Compared to those in the two sham groups, lung injury, W/D, BALF protein, neutrophil infiltration, plasma TNF-α and IL-6 levels, and IKK/IκBα/NF-κB pathway activation were significantly increased in HS rats. After ghrelin administration, all parameters analyzed were decreased compared to those without ghrelin in HS rats. Moreover, ghrelin alleviated the decreased MAP after resuscitation compared to that in HS rats. Exogenous ghrelin attenuates the inflammatory response and acute lung injury after HS. These beneficial effects appear to be mediated through inhibition of IKK/IκBα/NF-κB signaling.

Myocardial infarction (MI) is a severe cardiovascular disease. Some M1 macrophage-derived extracellular vesicles (EVs) are involved in the inhibition of angiogenesis and acceleration dysfunction during MI. However, the potential mechanism of M1 phenotype bone marrow-derived macrophages- (BMMs-) EVs (M1-BMMs-EVs) in MI is largely unknown. This study sought to investigate whether M1-BMMs-EVs increased CDC42 expression and activated the MEK/ERK pathway by carrying lncRNA MALAT1 and competitively binding to miR-25-3p, thus inhibiting angiogenesis and myocardial regeneration after MI. After EV treatment, the cardiac function, infarct size, fibrosis, angiogenesis, and myocardial regeneration of MI mice and the viability, proliferation and angiogenesis of oxygen-glucose deprivation- (OGD-) treated myocardial microvascular endothelial cells (MMECs) were assessed. MALAT1 expression in MI mice, cells, and EVs was detected. MALAT1 downstream microRNAs (miRs), genes, and pathways were predicted and verified. MALAT1 and miR-25-3p were intervened to evaluate EV effects on OGD-treated cells. In MI mice, EV treatment aggravated MI and inhibited angiogenesis and myocardial regeneration. In OGD-treated cells, EV treatment suppressed cell viability, proliferation, and angiogenesis. MALAT1 was highly expressed in MI mice, OGD-treated MMECs, M1-BMMs, and EVs. Silencing MALAT1 weakened the inhibition of EV treatment on OGD-treated cells. MALAT1 sponged miR-25-3p to upregulate CDC42. miR-25-3p overexpression promoted OGD-treated cell viability, proliferation, and angiogenesis. The MEK/ERK pathway was activated after EV treatment. Collectively, M1-BMMs-EVs inhibited angiogenesis and myocardial regeneration following MI via the MALAT1/miR-25-3p/CDC42 axis and the MEK/ERK pathway activation.

The widespread existence of potentially toxic heavy elements have become one of the serious environmental concerns around the globe. Thus, it is highly important to develop efficient and selective chemical sensors to detect such potentially toxic elements. Herein, we developed a rhodamine-2-amino-5-bromopyrimidine based chemosensor (RBP) for the selective detection of toxic elements using Hg2+ and Cr3+ as model elements in combination with other competitive ions such as Al3+, Ag+, Ca2+, Ba2+, Cd2+, Fe2+, Fe3+, Li+, K+, Mn2+, Mg2+, Cu2+, Na+, Ni2+, Pb2+and Zn2+. The newly developed RBP displayed good visibility, high sensitivity, excellent selectivity, high binding ability and low limit of detection in CH3CN/HEPES buffer (1 mM 3:2 v/v, pH 7.3) as a medium. The binding constants of RBP for Hg2+ and Cr3+ were 1.09 × 107 M−1 and 8.3 × 104 M−1, respectively. As compared to earlier reported studies, the lowest detection limits (LOD), i.e., 1.6 μM for Hg2+ and 4.9 μM for Cr3+ were recorded. RBP also show reversible binding affinity with Hg2+ and Cr3+ in the presence of ethylenediaminetetraacetate (EDTA). The binding mode between metal ions and RBP were further investigated by using density functional theory (DFT) calculations, which support the experimental findings very well. More importantly, RBP can be prepared as a test paper kit to detect the concentration of Hg2+ and Cr3+ ions by changing the color of the paper visible to naked eyes and is potential for the practical infield application. In addition, the results obtained from confocal microscopy revealed that the probe is cell permeable with low cytotoxicity and can be employed as a bio-imaging reagent for intracellular recognition of Hg2+ and Cr3+ ratification in human breast cancer cells MCF-7.

Tetra-amido macrocyclic ligand (TAML) activator is a functional analog of peroxidase enzymes, which activates hydrogen peroxide (H2O2) to form high valence iron-oxo complexes that selectively degrade persistent aromatic organic contaminants (ACs) in water. Here, we develop quantitative structure–activity relationship (QSAR) models based on measured pseudo first-order kinetic rate coefficients ( k obs ) of 29 ACs (e.g., phenols and pharmaceuticals) oxidized by TAML/H2O2 at neutral and basic pH values to gain mechanistic insight on the selectivity and pH dependence of TAML/H2O2 systems. These QSAR models infer that electron donating ability ( E HOMO ) is the most important AC characteristic for TAML/H2O2 oxidation, pointing to a rate-limiting single-electron transfer (SET) mechanism. Oxidation rates at pH 7 also depend on AC reactive indices such as f m i n − and qH+, which respectively represent propensity for electrophilic attack and the most positive net atomic charge on hydrogen atoms. At pH 10, TAML/H2O2 is more reactive towards ACs with a lower hydrogen to carbon atoms ratio (#H:C), suggesting the significance of hydrogen atom abstraction. In addition, ln k obs of 14 monosubstituted phenols is negatively correlated with Hammett constants (σ) and exhibits similar sensitivity to substituent effects as horseradish peroxidase. Although accurately predicting degradation rates of specific ACs in complex wastewater matrices could be difficult, these QSAR models are statistically robust and help predict both relative degradability and reaction mechanism for TAML/H2O2-based treatment processes.

Herein, we report a new rhodamine-based multianalyte (Cu2+ and Hg2+) fluorescent sensor RH-FP. The synthesized probe acts as a dual chemosensor for recognition of Cu2+ and Hg2+ in acetonitrile-water (4:1 v/v, pH 7.2 with 10 mM, HEPES) in the presence of other miscellaneous metal cations i.e. Ag+, Al3+, Ba2+, Ca2+, Cd2+, Fe3+, Fe2+, K+, Li+, Mg2+, Mn2+, Cu+2, Pb2+, Ni2+, Na+ and Zn2+. A highly selective and sensitive colorimetric (colorless to pink) response accompanied by a significant increase in absorption and emission maxima (250-folds) was observed by the interaction of RH-FP and Cu2+ or Hg2+. This makes RH-FP a suitable “bare-eye” detector. The Job’s plot and ESI–MS confirm 1:1 binding stoichiometry between sensor RH-FP and metal cations. The calculated binding constant for the complexes (RH-FP-Cu2+ and RH-FP-Hg2+) are 3.37 × 105 mol−1 and 7.6 × 105 mol−1, with a detection limit of 3.9 nm and 2.36 nm respectively. The binding mechanism was confirmed by Fourier transform infra-red spectroscopy (FT-IR) 1H, 13C NMR and density functional theory (DFT) calculations. Moreover, the fluorescent sensor RH-FP displayed potential in-field applications as detection kit and in fluorescent imaging of biological systems to detect Cu2+ or Hg2+.

Significance Oxidative stress-induced damage to retinal pigmented epithelial (RPE) cells is critically implicated in the pathogenesis of age-related macular degeneration (AMD), a leading cause of blindness in the elderly. Here we report that oxidative stress-induced heterochromatin formation is essential to promote RPE survival. Mechanistically, oxidative damage-induced formation of heterochromatin occurs at the 53 target promoters of apoptosis genes and is regulated by p53 sumoylation. Our study demonstrates mechanistic links among chromatin conformation, p53 sumoylation, and RPE cell death. We propose that targeting heterochromatin provides a novel strategy for AMD treatment., Oxidative stress (OS)-induced retinal pigment epithelium (RPE) cell apoptosis is critically implicated in the pathogenesis of age-related macular degeneration (AMD), a leading cause of blindness in the elderly. Heterochromatin, a compact and transcriptional inert chromatin structure, has been recently shown to be dynamically regulated in response to stress stimuli. The functional mechanism of heterochromatin on OS exposure is unclear, however. Here we show that OS increases heterochromatin formation both in vivo and in vitro, which is essential for protecting RPE cells from oxidative damage. Mechanistically, OS-induced heterochromatin selectively accumulates at p53-regulated proapoptotic target promoters and inhibits their transcription. Furthermore, OS-induced desumoylation of p53 promotes p53–heterochromatin interaction and regulates p53 promoter selection, resulting in the locus-specific recruitment of heterochromatin and transcription repression. Together, our findings demonstrate a protective function of OS-induced heterochromatin formation in which p53 desumoylation-guided promoter selection and subsequent heterochromatin recruitment play a critical role. We propose that targeting heterochromatin provides a plausible therapeutic strategy for the treatment of AMD.

We calculate the cross-correlation function $\langle (\Delta T/T)(\mathbf{v}\cdot \mathbf{n}/\sigma_{v}) \rangle$ between the kinetic Sunyaev-Zeldovich (kSZ) effect and the reconstructed peculiar velocity field using linear perturbation theory, to constrain the optical depth $\tau$ and peculiar velocity bias of central galaxies with Planck data. We vary the optical depth $\tau$ and the velocity bias function $b_{v}(k)=1+b(k/k_{0})^{n}$, and fit the model to the data, with and without varying the calibration parameter $y_{0}$ that controls the vertical shift of the correlation function. By constructing a likelihood function and constraining $\tau$, $b$ and $n$ parameters, we find that the quadratic power-law model of velocity bias $b_{v}(k)=1+b(k/k_{0})^{2}$ provides the best-fit to the data. The best-fit values are $\tau=(1.18 \pm 0.24) \times 10^{-4}$, $b=-0.84^{+0.16}_{-0.20}$ and $y_{0}=(12.39^{+3.65}_{-3.66})\times 10^{-9}$ ($68\%$ confidence level). The probability of $b>0$ is only $3.12 \times 10^{-8}$ for the parameter $b$, which clearly suggests a detection of scale-dependent velocity bias. The fitting results indicate that the large-scale ($k \leq 0.1\,h\,{\rm Mpc}^{-1}$) velocity bias is unity, while on small scales the bias tends to become negative. The value of $\tau$ is consistent with the stellar mass--halo mass and optical depth relation proposed in the previous literatures, and the negative velocity bias on small scales is consistent with the peak background-split theory. Our method provides a direct tool to study the gaseous and kinematic properties of galaxies., Comment: 13 pages, 13 figures, 3 tables

Current image editing algorithms prevailingly involve specific processing intensities. After the network training phase, the definite mapping is carried on testing images, which leads to under- or over-editing in certain cases. However, for many real problems, having access to diverse intensities of processing of the output is preferable. The hypothesis is that the part of parameters that correspond to the intensity of processing of the network are implicitly embedded in the whole parameter set and can be explicitly extracted and utilized, even with limited supervision. In this paper, we introduce the concept of Intensity of Processing, termed as IP, and propose image editing with Varying Intensities of Processing, termed as VIP. Given the input and corresponding fully-edited output, we would like to not only figure out the particular mapping from input to output, but also be able to obtain multiple continuous intermediate states with in-between intensities of processing. Refer to the network that deals with the original image editing operation as Base Network. By adding an extra module, which we call Condition Encoder, to condition and regulate the Base Network, we make the whole image editing process controllable. Moreover, we develop a triplet loss and construct the sequentiality of generated intermediate states with limited supervision. A significant advantage of our method is that it does not require groundtruth images of the middle states during training, which substantially relaxes the range of applicable problems. Extensive experiments demonstrate the effectiveness and potentiality of the proposed framework; discussion and future work are also provided.

The structural polymorphism of the oxygen-evolving complex is of great significance to photosynthetic water oxidation. Employing density functional theory calculations, we have made further advisement on the interconversion mechanism of O5 transfer in the S2 state, mainly focusing on the potentiality of multi-state reactivity and spin transitions. Then, O5 protonation is proven impossible in S2 for irreversibility of the interconversion, which serves as an auxiliary judgment for the protonation state of O5 in S1. Besides, the structural polymorphism could also be archived by alternative mechanisms involving Mn3 ligand exchange, one of which with Mn3(III) makes sense to substrate water exchange in S2, although being irresponsible for the derivations of the observed EPR signals. During the water exchange, high-spin states would prevail to facilitate electron transfer between the ferromagnetically coupled Mn centers. In addition, water exchange in S1 could account for the closed-cubane structure as the initial form entering S2 at cryogenic temperatures. With regard to water oxidation, the structural flexibility and variability in both S2 and S3 guarantee smooth W2-O5 coupling in S4, according to the substrate assignments from water exchange kinetics. Within this theoretical framework, the new XFEL findings on S1-S3 can be readily rationalized. Finally, an alternative mechanistic scenario for O O bond formation with ·OH radical near O4 is presented, followed by water binding to the pivot Mn4(III) from O4 side during S4-S0. This may diversify the substrate sources combined with the Ca channel in water delivery for the forthcoming S-cycle.

Many methods have been proposed to learn image priors from natural images for the ill-posed image restoration tasks. However, many prior learning algorithms assume that a general prior distribution is suitable for over all kinds of images. Since the contents of the natural images and the corresponding low-level statistical characteristics vary from scene to scene, we argue that learning a universal generative prior for all natural images may be imperfect. Although the universal generative prior can remove artifacts and reserve a natural smoothness in image restoration, it also tends to introduce unreal flatness and clutter textures. To address this issue, in this paper, we present to learn a scene-aware image prior based on the high-order Markov random field (MRF) model (SA-MRF). With this model, we jointly learn a set of shared low-level features and different potentials for specific scene contents. In prediction, a good prior can be adapted to the given degenerated image with the scene content perception. Experimental results on the image denoising and inpainting tasks demonstrate the efficiency of the SA-MRF on both numerical evaluation and visual compression.

Boron nitride nanoparticles were prepared in a muffle furnace at 1000 °C by using commercial available boron nitride flakes and sodium chloride as raw materials. The structure, functional groups, morphology and specific surface area of the as-prepared samples were characterized by X-ray diffracmeter, fourier-transform infrared spectrometer, transmission electron microscope and accelerated surface area/porosimetry system, respectively. In order to evaluate the properties of the as-prepared products, they were mixed with epoxy resin to fabricate polymer-based composites. Experimental results showed that the average size and specific surface area of the as-prepared nanoparticles were about 20 nm and 895.7 m2/g. Moreover, the as-prepared nanoparticles could improve the tensile strength and elongation at break of the epoxy matrix. Both of them were first increased and then decreased with increasing the usage amount of the as-prepared nanoparticles. When the usage amount of the boron nitride nanoparticles was 0.4 wt%, the tensile strength and elongation at break of the composites reached to 71.4 MPa and 22.1%, which were the maximum values of the composites, respectivley. They were increased by 137 and 146% more than those of pure epoxy resin. In addition, the as-prepared fillers could accelerate the solidification of the matrix.

MicroRNAs (miRNAs) have been found to be involved in coronary artery disease (CAD) and corresponding disease severity. The aim of this study is to determine plasma levels of miR-144 in CAD and its association with the severity of this disease.Plasma levels of miR-144 in 60 CAD patients including stable angina pectoris (SAP) (n=29), unstable angina pectoris (UAP) or non-ST elevation myocardial infarction (MI) (NSTEMI) (n=17), or ST-elevation MI (STEMI) (n=14) and 20 non-CAD subjects were detected by real-time polymerase chain reaction (QRT-PCR). Associations of miR-144 expression with basic clinical characteristics and the severity of CAD were then analyzed.The QRT-PCR results showed that plasma miR-144 levels were increased in CAD patients, and among CAD patients, higher SYNTAX scores and STEMI were significantly associated with higher miR-144 expression.Higher plasma levels of miR-144 were significantly associated with the presence as well as severity of CAD. As a potential biomarker for CAD, plasma miR-144 may be useful in predicting CAD and its severity.

Single crystal Ni3Al-based superalloy has excellent comprehensive performance.To study the micro-milling surface quality of Ni3Al-based superalloy, this article used two-edged carbide alloy micro-milling tool with 0.8mm diameter, then orthogonal experiment of three factors and five levels was implemented to the micro-milling of typical single crystal Ni3Al-based superalloy IC10. The primary and secondary factors of the impact on the micro-milling surface quality were found from spindle speed, feed rate, milling depth by range analysis, and the ideal cutting process parameters combination was optimized and obtained, then its cutting mechanism and the reason of affecting the surface quality were analyzed. The experiment result has certain guiding significance to the micro-milling mechanism of single crystal superalloy.

In this paper, molecular dynamics (MD) model is explored to study single-crystal nickel micro-nanomachining mechanism. Accordingly, LAMMPS would implement the simulation of nanometric cutting process, and snapshots at different steps are obtained by VMD and OVITO. On this basis, a reasonable explanation is given to the forming mechanism of chip and surface machined in the machining process of single-crystal nickel. The result of work-piece temperature distribution shows that there is a temperature gradient around the machining zone, where chip part achieved the highest temperature. Moreover, a large number of dislocations are observed. Part of dislocation atoms move forward and generate the chips, taking a lot of heat. Another part of dislocation atoms combine with the work-piece surface atoms with elastic recovery, and form the machined surface.

Micro-grinding is an important processing method in micro-manufacturing field. The influence factors of surface quality in micro-grinding are discussed in the article. The models of finite element analysis (FEA) in micro-grinding H62 with electroplated CBN micro-grinding tool were established. The influence of different grinding factors on the surface quality of the work-piece was discussed by FEA. Different grains sizes were considered to reveal the influence rules on surface roughness in grinding experiments. The results show that the surface roughness decreases with the decreasing of the feed speed and the increasing of the grinding speed. A better surface quality can be achieved with smaller grains sizes. The minimum surface roughness can reach 481nm in side grinding H62.

This paper uses micro-grinding tool with 500# grains and 0.9 mm diameter to grind nickel-based superalloy Inconel600 through three factors(grinding depth, feed rate, spindle speed ) at three levels orthogonal grinding experiment in mesoscopic scale. Then according to the range analysis of surface roughness, the primary and secondary influencial factors are found; the micro grinding parameters are optimized ,the results show: the influence of the feed rate(vf)is the biggest, followed by the spindle speed(n), the grinding depth(ap) is minimal, when n=50kr/min, vf=100μm/s, ap=6μm, the grinding surface roughness is minimum: Ra=579nm; finally , the regression mathematical model of micro grinding surface roughness is established, the relative error of the calculated value and experimental measurements is low, showing that this regression mathematical model is accurate and effective. This study provides a theoretical basis for the micro grinding parameters and surface quality control of nickel-based superally.

Ammonia as a water analogue can bind to the Mn4CaO5 cluster of the oxygen-evolving complex in concomitance with ligand substitution and underlying structural transformation. On account of current controversies of the binding site and the absence of the viewpoint of reactivity and mechanistic proofs, we have investigated three modes of NH3 binding based on our elaborations of the possible reaction mechanisms, in correspondence with experimental observation for the NH3-altered g ≈ 2.0 EPR multiline signal. Broken-symmetry density functional theory was employed to construct all the spin surfaces. As a result, we rule out the O5 substitution strategy owing to the impenetrable free energy barrier exceeding 30 kcal mol−1, and alternative routes to destroy the O5 bridge are also blocked. The W1 substitution mechanism is shown to be quite facile, with the barrier not above 11.4 kcal mol−1. For the Mn4 addition scheme, the ‘redox switch mechanism’ was not implemented by our model, and the effective ways found render 15–22 kcal mol−1 energetic disadvantage by contrast. Consequently, it is strongly in favor of the W1 substitution mechanism for its overwhelming superiority in reactivity, reaching a consensus with the new pulse EPR conclusion. Then, we point out that ammonia departure occurs in the S4′ state, with the O–O bonding but unreleased molecular O2. In the meantime, we propose two alternative channels for water binding in the S0′ state and expound the significance to substrate selectivity. Ultimately, implications for the mechanism of O–O bond formation are discussed and all the remaining options are listed for future explorations.

The integral representation of differentiable functions in Octonion space is obtained and the explicit solution of the inhomogeneous Cauchy-Riemann equation is given by integral representation. As an application, the Cousin problem analogue of Mittag-Laffler problem is discussed.

A new discrete isospectral problem and the corresponding hierarchy of nonlinear differential-difference equations are proposed. On the basis of the theory of algebraic curves, the continuous flow and discrete flow related to the hierarchy of differential-difference equations are straightened out using the Abel-Jacobi coordinates. The meromorphic function and the Baker-Akhiezer function are introduced on the hyperelliptic curve. Quasi-periodic solutions of the corresponding hierarchy of differential-difference equations are constructed with the help of the asymptotic properties and the algebro-geometric characters of the meromorphic function, the Baker-Akhiezer function and the hyperelliptic curve.

The electrochemical properties of porous composite cathode consisting of Sm0.5Sr0.5CoO3 (SSC) and 8 mol% Y2O3 doped zirconia (YSZ) have been investigated in Ni/YSZ anode-supported single cells at 600 � C under oxygen with/without ozone conditions. The Microscopic features and X-ray powder diffraction patterns of the cathode don’t show obvious change before and after the measurement. However, the power density of the cell increases in ozone-contained ambient, which is approximately 140% higher than that in ozone-free ambient in most. The effect of the ozone on the performance of cathode is also examined by impedance spectra and Raman spectra. The results of the impedance spectra indicate that polarization resistance decreases in the ozone-contained ambient compared with that in ozone-free ambient. And the Raman spectra suggest that the physicochemical properties of SSC/YSZ porous cathode are also modified. 2014 Published by Elsevier B.V.

The integrity of the genetic information is constantly threatened by oxidizing agents. Oxidized guanines have all been linked to different types of cancers. Theoretical approaches supplement the assorted experimental techniques, and bring new sight and opportunities to investigate the underlying microscopic mechanics. Unfortunately, there is no specific force field to DNA system including oxidized guanines. Taking high level ab initio calculations as benchmark, we developed the ABEEMσπ fluctuating charge force field, which uses multiple fluctuating charges per atom. And it was applied to study the energies, structures and mutations of base pairs containing oxidized guanines. The geometries were obtained in reference to other studies or using B3LYP/6-31+G* level optimization, which is more rational and timesaving among 24 quantum mechanical methods selected and tested by this work. The energies were determined at MP2/aug-cc-pVDZ level with BSSE corrections. Results show that the constructed potential function can accurately simulate the change of H-bond and the buckled angle formed by two base planes induced by oxidized guanine, and it provides reliable information of hydrogen bonding, stacking interaction and the mutation processes. The performance of ABEEMσπ polarizable force field in predicting the bond lengths, bond angles, dipole moments etc. is generally better than those of the common force fields. And the accuracy of ABEEMσπ PFF is close to that of the MP2 method. This shows that ABEEMσπ model is a reliable choice for further research of dynamics behavior of DNA fragment including oxidized guanine.

This study describes theoretical simulations of morphological transitions for linear and cyclic block copolymers with polymer blending. Mesoscopic dissipative particle dynamics simulations with reliable interaction parameters from all-atom molecular dynamics simulations based on the ABEEM polarizable force field, can reproduce the self-assembly behavior well and morphological transitions observed by experiments.

The effect of temperature on the adsorption of sulfanilamide (SA) onto aluminum oxide was researched through batch adsorption experiments, and was then simulated using the molecular dynamics (MD) method. The results show that SA can be adsorbed effectively by the adsorbent of aluminum oxide due to their interactions between SA molecule and the surface of aluminum oxide crystal, and temperature is a key factor which influences the adsorption efficiency obviously. The removal ratio of SA at 298 K is the highest among the selected temperatures (293 K, 298 K, 303 K). MD simulations revealed the interactions between SA molecules and (0 1 2) surface of aluminum oxide crystal at molecular level. The SA molecule has clung to the (0 1 2) face of aluminum oxide crystal, and its structure is deformed during its combining process with the surface. Both binding energies (Eb) and deformation energies (ΔEdeform) in the SA-aluminum oxide system follow the same order as: SA-Al2O3 (298 K) > SA-Al2O3 (293 K) > SA-Al2O3 (303 K). Their deformation energies are far less than their non-bonding energies. Analysis of radial distribution functions (RDFs) indicates that SA can be adsorbed effectively by aluminum oxide crystal mainly through non-bond interactions. The simulation results agree well with the experimental results, which verify the rationality and reliability of the MD simulation. The further MD simulations provide theoretically optimal temperature (301 K) for the adsorption of SA onto aluminum oxide. The molecular dynamics simulation will be useful for better understanding the adsorption mechanism of antibiotics onto metal oxides, which will also be helpful for optimizing experimental conditions to improve the adsorptive removal efficiency of antibiotics.

A sensitive and specific analytical method to detect ubiquitous aflatoxigenic Aspergillus pathogens is essential for monitoring and controlling aflatoxins. Four highly reactive chicken single-chain variable fragments (scFvs) against soluble cell wall proteins (SCWPs) from Aspergillus flavus were isolated by phage display. The scFv antibody AfSA4 displayed the highest activity toward both A. flavus and A. parasiticus and specifically recognized a surface target of their cell walls as revealed by immunofluorescence localization. Molecular modeling revealed a unique compact motif on the antibody surface mainly involving L-CDR2 and H-CDR3. As measured by surface plasmon resonance, AfSA4 fused to alkaline phosphatase had a higher binding capability and 6-fold higher affinity compared with AfSA4 alone. Immunoblot analyses showed that the fusion had good binding capacity to SCWP components from the two fungal species. Direct sandwich enzyme-linked immunosorbent assays with mouse antiaspergillus monoclonal antibody mAb2A8 generated in parallel as a capture antibody revealed that the detection limit of the two fungi was as low as 10(-3) μg/mL, 1000-fold more sensitive than that reported previously (1 μg/mL). The fusion protein was able to detect fungal concentrations below 1 μg/g of maize and peanut grains in both artificially and naturally contaminated samples, with at least 10-fold more sensitivity than that reported (10 μg/g) thus far. Thus, the fusion can be applied in rapid, simple, and specific diagnosis of Aspergillus contamination in field and stored food/feed commodities.