[PDF] Top 20 Alloy by Molecular Dynamics Simulation
Has 10000 "Alloy by Molecular Dynamics Simulation" found on our website. Below are the top 20 most common "Alloy by Molecular Dynamics Simulation".
Alloy by Molecular Dynamics Simulation
... During the cooling-down, the volume of the system decreases continuously as a function of temperature due to the high undercooling condition of liquid, avoiding the nucleation and growth of crystals. At glass transition ... See full document
9
A novel antibody humanization method based on epitopes scanning and molecular dynamics simulation.
... Humanization substitutions by Epitopes scanning The first step in humanization is to substitute rat unique amino acids with human source. According to multiple sequence alignments, we found that many residues in ... See full document
10
Amyotrophic Lateral Sclerosis Type 20 - In Silico Analysis and Molecular Dynamics Simulation of hnRNPA1.
... created by IntFOLD, M4T, Swiss-Model, Raptor X and ...modeled by I-TASSER, Rosetta and Phyre 2 successfully modeled the C-terminal portion, however, since Phyre 2 structure showed an RMSD higher than ... See full document
18
Towards the design of new and improved drilling fluid additives using molecular dynamics simulations
... represented by the SPC model (Berendsen et ...mize simulation time, with an outer time step for elec- trostatics of 4 fs and an inner time step for bond terms of ...orthogonal by the limits of the ... See full document
18
Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations.
... detailed molecular mechanism remains unclear. In this study, molecular dynamics (MD) simulations and free energy calculations were used to elucidate the mechanism about the effect of chirality of ... See full document
15
Optimization of molecular dynamics simulation code and applications to biomolecular systems
... in molecular dynamics simulations is the calculation of nonbonded interactions at each time ...substantially by use of a noncomputational and incremental computation model that exploits a variable ... See full document
241
Behavior of pyrene as a polarity probe in palmitoylsphingomyelin and palmitoylsphingomyelin/cholesterol bilayers: A molecular dynamics simulation study
... measured by Filippov et ...D(SM) by a fac- tor of 2–3, which is consistent with our observation that D(PSM) is reduced by less than an order of magnitude as Chol content is increased to 45 mol% (as ... See full document
11
Different inward and outward conduction mechanisms in NaVMs suggested by molecular dynamics simulations.
... outward by 25u rotation about its Y-bond at position T84), which creates an open pore with a diameter of ,14 A˚ ...described by Ulmschneider et ...during simulation (supplementary movie S1) ... See full document
13
Molecular determinants of epidermal growth factor binding: a molecular dynamics study.
... characterized by three intramolecular disulfide bonds constraining three solvent-accessible loops ...ns molecular dynamics ...ns simulation (Figure ...a molecular dynamics ... See full document
12
Colocalization of coregulated genes: a steered molecular dynamics study of human chromosome 19.
... shown by the distributions in ...constituted by 6 copies of model human chromosome ...cubic simulation box of side equal to 3:0mm and with periodic boundary ...obtained by evolving the initial ... See full document
13
Effects of Nitrogen Atoms on Mechanical Properties of Graphene by Molecular Dynamics Simulations
... direction. The atoms in the boundary zones are restrained in the X and Z directions. The atoms in the active zone of the analysis model are relaxed for all the directions, and those in the boundary zones are relaxed only ... See full document
7
Operating mechanism and molecular dynamics of pheromone-binding protein ASP1 as influenced by pH.
... The molecular OBP structures were set up based on the crystal structures of bee antennal pheromone-binding protein ASP1 ...linked by short unstructured loops ...for molecular dynamics ... See full document
9
The gating mechanism of the human aquaporin 5 revealed by molecular dynamics simulations.
... using molecular dynamics (MD) simulations up to *1 ...describe molecular interactions at atomic ...larger simulation timescales attainable nowadays enhanced our understanding of transporters, ... See full document
9
Ana Sofia Fernandes de Oliveira
... induced by ATP hydrolysis transmitted from the NBDs to the TMDs, allowing allocrite ...transporter dynamics and associated conformational changes. Molecular dynamics (MD) simulation ... See full document
269
ENCORE: Software for Quantitative Ensemble Comparison.
... long molecular dynamics (MD) simulations of ubiquitin and the third IgG-binding domain of protein G (GB3) that were performed with eight different force fields ...structural dynamics induced ... See full document
16
Conformational changes in acetylcholine binding protein investigated by temperature accelerated molecular dynamics.
... scale Molecular Dynamics (MD) simulations have been performed on homology models of nAChRs ...performed by using an elastic-network representation for the protein [45,46] or on a full atomistic ... See full document
16
The Study on the Nanocutting by Rigid Body Tool and Elastic Body Tool Using Molecular Dynamics Simulations
... created by cutting. By considering the tool as a rigid body, it has been unable to analyze the temperature change and wear of ...a molecular dynamics nanocutting simulation that ... See full document
6
Molecular dynamic simulation reveals damaging impact of RAC1 F28L mutation in the switch I region.
... essential dynamics (ED) method according to protocol [26] within the GROMACS software ...identified by diagonalizing the ...identified by projecting the Cartesian trajectory coordinates along the ... See full document
7
Effects of single nucleotide polymorphisms on human N-acetyltransferase 2 structure and dynamics by molecular dynamics simulation.
... Structural properties, such as root mean-square deviation (RMSD) and root-mean square fluctuation (RMSF), were calculated with the built-in functions of GROMACS. The solvent accessible surface area (SASA) was calculated ... See full document
12
Molecular dynamics simulation in hybrid systems
... the simulation box it is replaced inside the box, by applying the periodic boundary conditions ...the simulation box ( ± cellxhlf, ± cellyhlf, ± ... See full document
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