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The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of acetylcholinesterase of this class. Based on these findings, a new series of 1,2,3-triazole based derivatives were designed, among which compound A1 with the highest predictive activity was subjected to detailed molecular docking and compared to the most active compound.
14p tudichquannguyet 29-11-2021 9 1 Download
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Antimicrobial resistance (AMR) threatens millions of people around the world and has been declared a global risk by the World Economic Forum. One of the important AMR mechanisms in Enterobacteriaceae is the production of extended-spectrum β-lactamases. The most common ESBL, CTX-M β-lactamases, is spread to the world by CTX-M-15 and CTX-M-14. Sulbactam, clavulanic acid, and tazobactam are first-generation β-lactamase inhibitors and avibactam is a new non-β-lactam β-lactamase inhibitor.
12p tudichquannguyet 29-11-2021 6 1 Download
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The WRKY transcription factors are a class of DNA-binding proteins involved in diverse plant processes play critical roles in response to abiotic and biotic stresses. Genome-wide divergence analysis of WRKY gene family in Hordeum vulgare provided a framework for molecular evolution and functional roles
16p vibeauty 23-10-2021 6 0 Download
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Femoroacetabular impingement (FAI) is caused by an anatomic deviation of the acetabular rim or proximal femur, which causes chronic groin pain. Radiological identification of FAI can be challenging. Advances in imaging techniques with the use of computed tomography (CT) scan enable 3D simulation of FAI. W
7p vianttinic2711 20-04-2021 13 2 Download
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The results show that the Ge-Ge, Ge-O bond distance increase but O-O bond distance decreases when increasing the pressure. We find that the peak splitting of Ge-Ge at high pressure corresponds with the Ge-O-Ge and O-Ge-O bond angles. We also find that O-Ge-O bond angle decreases, and Ge-OGe bond angle increases with pressure. The core-sharing-bond is major at ambient pressure, but fractions of edge and face-sharing-bonds increase with pressure.
11p nguaconbaynhay11 07-04-2021 9 1 Download
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In this study, the stress-strain relationship, structural phase transformations, dislocation mechanism, and local stress concentration of Cu/Ta nanofilms are studied by MD simulation under tension process. The Cu/Ta specimens are constructed with different atomics growing orientations. The results obtained provide a deeper insight on the deformation and mechanical properties of Cu/Ta nanofilms.
5p chauchaungayxua11 23-03-2021 8 1 Download
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In this paper, the tensile properties of the monocrystalline gold film are studied by using molecular dynamics simulation. The stress-strain relation, crack growth behavior and effects of different temperature are considered. The results show that the stress concentration is obviously distributed in the middle and corners of the specimen, leading to the cracks are formed and propagated in these positions.
5p chauchaungayxua11 23-03-2021 6 1 Download
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At a temperature of 300 K, both Ni and Cu atoms are crystallized into the face-centered cubic (FCC) and the hexagonal close-packed (HCP) phases, respectively. The mechanical characteristics of the sample at 300 K were also analyzed in detail through the determination of elastic modulus, number of atoms, and void distribution during the tensile process.
8p tamynhan5 10-12-2020 10 1 Download
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The crystallization of liquid iron nanoparticles has been investigated by means of molecular dynamic (MD) simulation. The simulation result shows that when the liquid iron samples are cooled from 2500 K to 300 K at a cooling rate of 0.667 K/ps, they are crystallized into body centered cubic (BCC) phase.
8p tamynhan9 02-12-2020 7 0 Download
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Rice (Oryza sativa L.) is one of the most important cereal crops in the world and its yield is closely related to the photosynthesis efficiency. The chloroplast stromal ridge complex consisting of PsaC-PsaD-PsaE plays an important role in plant photosynthesis, which has been a subject of many studies.
12p vioklahoma2711 19-11-2020 6 0 Download
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Malaria infection is still widespread in some parts of the world and threatens the lives of millions of people every year. Vaccines, especially oral vaccines are considered to be effective in reducing the burden of malaria morbidity and mortality.
15p vioklahoma2711 19-11-2020 6 1 Download
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The importance of the material properties of membranes for diverse cellular processes is well established. Notably, the elastic properties of the membrane, which depend on its composition, can directly influence membrane reshaping and fusion processes as well as the organisation and function of membrane proteins.
11p vioklahoma2711 19-11-2020 11 2 Download
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Levan and levan-type fructo-oligosaccharides (LFOs) have various potential applications in pharmaceutical and food industries due to their beneficial properties such as their low intrinsic viscosity and high water solubility.
8p vioklahoma2711 19-11-2020 6 0 Download
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The influence of the size of Cu precipitates on the mechanical properties of steel was studied by Finite Element Method. The results indicated that the strength of the matrix (strength of matrix) first increased then decreased with the increasing size of Cu-rich clusters. Cu content affects the structural and mechanical changes of these alloys.
7p koxih_kothogmih5 04-09-2020 13 0 Download
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The additional network-modifying cation oxide breaking up this network by the generation of nonbridging O atoms and it has a slight effect on the topology of SiOx and OSiy units. Moreover, the diffusion of network- former atom in sodium-silicate melt is anomaly and diffusion coefficient for sodium atom is much larger than for oxygen or silicon atom. The simulation proves two diffusion mechanisms of the network-former atoms and modifier atoms.
10p tamynhan6 14-09-2020 11 2 Download
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In this work, the auto-correlation function of center of mass velocity has been used to deduce the mass diffusion coefficient (D) of water diluted in nitrogen using the Classical Molecular Dynamics Simulations (CMDS). The calculations have been performed at room temperature (296 K) for different mixtures of H2O in N2 and for 2.107 molecules from a five-sites potential.
7p koxih_kothogmih5 04-09-2020 19 1 Download
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Chitinases are involved in chitin catabolism of fungi and bacteria but are also widely distributed in plant Kingdome as defense molecules. Chitinases are known for their diversity and vast potential uses viz., biocontrol agents for plant pathogens and insects, biopesticides, chitioligosaccharides, single cell protein production from chitinous wastes etc. Plant chitinases have been classified in various classes (Class I-VII) based on their domain organizations.
13p nguaconbaynhay4 22-03-2020 21 1 Download
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he resulting structures were subsequently optimized, tested for stability, and compared with the proposed experimental fibril models, using molecular dynamics simulations in two popular all-atom force fields. Our results show that the Aβ42 tetramer can form polymorphic stable structures, which may explain different pathways of Aβ aggregation. The models obtained comprise the outer and core chains and, therefore, are significantly different from the structure of mature fibrils.
17p elandorr 05-12-2019 21 0 Download
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The tensile strength of irradiated 3C-SiC, SiC with artificial point defects, SiC with symmetric tilt grain boundaries (GBs), irradiated SiC with GBs are investigated using molecular dynamics simulations at 300 K. For an irradiated SiC sample, the tensile strength decreases with the increase of irradiation dose. The Young's modulus decreases with the increase of irradiation dose which agrees well with experiment and simulation data.
7p minhxaminhyeu3 12-06-2019 20 0 Download
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Formation of two-dimensional (2D) Fe-C alloy with square lattice structure from the liquid state is studied via molecular dynamics (MD) simulation. The researchers find that the crystallization of 2D Fe-C alloy exhibits a first-order-like phase transition. Evolution of structural and thermodynamic properties upon cooling from the melt of the model is investigated in details.
12p vicross2711 20-06-2019 32 2 Download
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