Atomistic modeling of dislocation activity in nanoindented GaAs
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Tersoff potential; GaAs; Nanoindentation;
مقالات ISI شبیه سازی پویایی مولکولی (ترجمه نشده)
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Reorientational dynamics of water in aqueous ionic solutions at supercritical conditions: A computer simulation study
Keywords: شبیه سازی پویایی مولکولی; Reorientational dynamics; Water; Supercritical solutions; Molecular dynamics simulations;
Sticking of atomic hydrogen on the tungsten (0 0 1) surface
Keywords: شبیه سازی پویایی مولکولی; Sticking; Adsorption; Hydrogen; Tungsten; (1Â 0Â 0) surface; Molecular dynamics simulations;
Molecular dynamics simulations of the atomistic structure of the intergranular film between silicon nitride grains: Effect of composition, thickness, and surface vacancies
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Interfaces; Structure
Structural and dynamical properties of different protonated states of mutant HIV-1 protease complexed with the saquinavir inhibitor studied by molecular dynamics simulations
Keywords: شبیه سازی پویایی مولکولی; HIV-1 protease; Molecular dynamics simulations; Mutation; Protonation state; Saquinavir
Molecular dynamics investigation of the influence of anionic and zwitterionic interfaces on antimicrobial peptides’ structure: Implications for peptide toxicity and activity
Keywords: شبیه سازی پویایی مولکولی; Ovispirin-1; Molecular dynamics simulations; DPC micelle; Peptide–membrane interactions; SDS micelle; Secondary structure induction; AMP activity; AMP toxicity; AMP
Large-scale molecular dynamics simulations of hyperthermal cluster impact
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Copper; Impact; Fragmentation
Molecular dynamics simulations of trehalose as a ‘dynamic reducer’ for solvent water molecules in the hydration shell
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Anisotropic hydration; Conformational flexibility; Disaccharide; Glycosidic linkage; Long-lived hydrogen bond
Examining [2,2′-bipyridyl]-3,3′-diol as a possible DNA model base pair
Keywords: شبیه سازی پویایی مولکولی; [2,2′-Bipyridyl]-3,3′-diol; Binary mixtures; Absorption; Fluorescence; Molecular dynamics simulations
Flexibility and enzymatic cold-adaptation: A comparative molecular dynamics investigation of the elastase family
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Serine protease; Elastase; Cold adaptation; Psychrophilic enzyme; Flexibility
Predicting proteinase specificities from free energy calculations
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Serine proteinases; Free energy calculations; Protein specificity
Experimental and molecular dynamics studies of the thermal decomposition of a polyisobutylene binder
Keywords: شبیه سازی پویایی مولکولی; Powder processing; Injection moulding; Molecular dynamics simulations; Polymer debinding; Polyisobutylene
Cis-trans photoisomerization of the chromophore in the green fluorescent protein variant E2GFP: A molecular dynamics study
Keywords: شبیه سازی پویایی مولکولی; Green fluorescent proteins; Molecular dynamics simulations; Photochromism; on/off switching of fluorescence; cis-trans photoisomerization;
Dynamic observations and atomistic simulations of dislocation–defect interactions in rapidly quenched copper and gold
Keywords: شبیه سازی پویایی مولکولی; In situ TEM; Stacking-fault tetrahedron; Dislocation interactions; Molecular dynamics simulations; Defect-free channels
A molecular dynamics simulation study of surface effects on gas permeation in free-standing polyimide membranes
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Large-scale fully atomistic polyimide; Glassy; Free-standing surfaces; Gas permeation
Folding on the Chaperone: Yield Enhancement Through Loose Binding
Keywords: شبیه سازی پویایی مولکولی; BSA, bovine serum albumin; RMSD, root-mean-squared-distance; TBR, Transient Binding Releasechaperones; molecular dynamics simulations; protein folding; coarse-grained models
Computational Sampling of a Cryptic Drug Binding Site in a Protein Receptor: Explicit Solvent Molecular Dynamics and Inhibitor Docking to p38 MAP Kinase
Keywords: شبیه سازی پویایی مولکولی; p38 MAP kinase; BIRB796; molecular dynamics simulations; AutoDock; cryptic binding sitesMD, molecular dynamics
Molecular dynamics simulations of helium cluster formation in tungsten
Keywords: شبیه سازی پویایی مولکولی; 61.72.Qq; 61.72.Ww; 83.10.MjImplantation; Cluster; Bubble; Helium; Tungsten; (1 0 0) Surface; Molecular dynamics simulations
Molecular insight into pseudolysin inhibition using the MM-PBSA and LIE methods
Keywords: شبیه سازی پویایی مولکولی; Pseudolysin; Molecular dynamics simulations; Free energy of binding; MM-PBSA calculations; SMPI; Protein-protein interactions; LIE calculations; Pseudolysin inhibition; Computational alanine scanning;
Anesthetic and non-anesthetic effects on interfacial lipids around an ion channel
Keywords: شبیه سازی پویایی مولکولی; DMPC; dimyristoylphosphatidylcholine; gA; gramicidin A; HFE; hexafluoroethane; MD; molecular dynamics; NAMD program; not-another-molecular-dynamic program; Molecular dynamics simulations; Mechanisms of general anesthesia; Anesthetics; Non-anesthetics; Ord
Linear prediction of force time series to accelerate molecular dynamics simulations
Keywords: شبیه سازی پویایی مولکولی; 02.70.Ns; 07.05.Tp; Linear prediction; Time series; Molecular dynamics simulations;
Solvation of purine alkaloids in supercritical CO2 by molecular dynamics simulations
Keywords: شبیه سازی پویایی مولکولی; Supercritical CO2; Purine alkaloids; Molecular dynamics simulations;
Simulation of complex fluids by multi-particle-collision dynamics
Keywords: شبیه سازی پویایی مولکولی; 82.20.Wt; 66.20.+d; 82.70.-y; 82.70.Dd; 83.80.Rs; Molecular dynamics simulations; Mesoscale simulations; MPCD; Hybrid simulations; Complex fluids; Colloids; Polymers;
In situ diffraction profile analysis during tensile deformation motivated by molecular dynamics
Keywords: شبیه سازی پویایی مولکولی; 61.46.1w; 87.64.Aa; 61.72.Mm; 61.72.Bb; Molecular dynamics simulations; Grain boundary; Al; Ni; X-ray;
Quantum computation of the thermodynamics, structural and transport properties of Lennard-Jones liquid systems: The Feynman-Hibbs approach
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamics simulations; Quantum corrections; Lennard-Jones liquid system; Feynman-Hibbs approach;
Self sputtering yields of silver under bombardment with polyatomic projectiles
Keywords: شبیه سازی پویایی مولکولی; 31.15.Q; 31.70.Ks; 79.20.Ap; Molecular dynamics simulations; Sputtering; Nonlinear effects; Cluster bombardment; Collisional Spikes;
From particle segregation to the granular clock
Keywords: شبیه سازی پویایی مولکولی; 45.70.Vn; 45.70.Mg; Granular segregation; Granular flow; Molecular dynamics simulations;
Computer simulations of protein folding: Classical trajectories by optimization of action
Keywords: شبیه سازی پویایی مولکولی; Stochastic difference equation; Boundary value trajectories; Hydrophobic collapse; Secondary structure formation; Molecular dynamics simulations;
The modelling and kinetic investigation of the lipase-catalysed acetylation of stereoisomeric prostaglandins
Keywords: شبیه سازی پویایی مولکولی; Lipase-catalysed acetylation; Novozym 435; Low-water media; Monitoring by 1H NMR; Prostaglandin; Molecular dynamics simulations;
Molecular modeling studies of polymer electrolytes for power sources
Keywords: شبیه سازی پویایی مولکولی; Polymer electrolyte membrane; Molecular dynamics simulations; Density functional theory; Ionic and molecular transport; Interface membrane/catalyst
Molecular dynamics simulations of helical antimicrobial peptides in SDS micelles: What do point mutations achieve?
Keywords: شبیه سازی پویایی مولکولی; Ovispirin; SDS micelle; Molecular dynamics simulations; Antimicrobial peptides; Peptide–membrane interaction
Theoretical insights into the structure and reactivity of the aqueous/metal interface
Keywords: شبیه سازی پویایی مولکولی; Electrochemistry; Electron transfer; Ion transfer; Molecular dynamics simulations; Electrocatalysis; Density functional theory; Metal/water interactions; Interfaces; Methanol fuel cell; Oxygen reduction; Ab initio quantum mechanics;
A theoretical study on hydration of alanine zwitterions
Keywords: شبیه سازی پویایی مولکولی; Alanine zwitterion; Hydrogen bond; Aqueous solution; Molecular dynamics simulations;