Keywords: شبیه سازی MD; Protein crystal; MD simulations; Polarized protein-specific charge;
مقالات ISI شبیه سازی MD (ترجمه نشده)
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Keywords: شبیه سازی MD; MD simulations; Nanoscale; Inherent rock wettability; Interaction energy; Heterogeneous rock;
Keywords: شبیه سازی MD; Specific rotation; SDS micelles; TX100 micelles; Chiral molecules; Quantum chemical; MD simulations;
Keywords: شبیه سازی MD; Cellular retinol-binding proteins; MD simulations; Retinol; Uptake mechanism; Intracellular lipid-binding proteins;
Keywords: شبیه سازی MD; Melting point; Alumina; Nanocrystals; Size effect; MD simulations; Thermodynamic models;
Keywords: شبیه سازی MD; Carbon nanotube; Membrane; Nanoidentation; Phospholipid bilayer; MD simulations;
Keywords: شبیه سازی MD; Hydroxyapatite; MD simulations; Experimental validation; XRD patterns;
Keywords: شبیه سازی MD; Alzheimer's Disease; Beta-secretase; BACE1; Transmembrane helix; Transmembrane domain; Helix packing; Trimer; Copper; Metal ion; Sulfur; Methionine; Cysteine; Channels and transporters; Molecular dynamics; MD simulations;
Keywords: شبیه سازی MD; Chromatographic indexes; Cyclic hexapeptides; HILIC; Ionization; Intramolecular hydrogen bonding; IAM; Lipophilicity; MD simulations;
Keywords: شبیه سازی MD; Size effect; Gold nanorods; Thermodynamic properties; Melting temperature; Premelting temperature; MD simulations;
Keywords: شبیه سازی MD; Silver; Hierarchical nanotwins; Yield strength; Ductility; MD simulations;
Keywords: شبیه سازی MD; Benzonitrile derivatives; Corrosion inhibition; Mild steel; Acid solutions; DFT; MD simulations;
Keywords: شبیه سازی MD; Sodium chloride; Water; MD simulations; Non-thermal effects; Tetrahedral structure;
Keywords: شبیه سازی MD; Androgen; PBDEs; MD simulations; Classification models; QSAR; CoMSIA;
Keywords: شبیه سازی MD; Hydrogen-bond network; Solvation layers; Insulin; MD simulations;
Keywords: شبیه سازی MD; GAP; MD simulations; Glass transition temperature; Mechanical properties;
Keywords: شبیه سازی MD; Alzheimer's disease; Caspase-3 inhibitors; Molecular docking; MD simulations; Rational drug design; AD; Alzheimer's disease; Aβ; amyloid-β; ESP; electrostatic potential; GAFF; General Amber Force Field; GSAP; gamma secretase activating protein; MD; mole
Dynamic processes in biological membrane mimics revealed by quasielastic neutron scattering
Keywords: شبیه سازی MD; Quasielastic neutron scattering; MD simulations; Membrane dynamics; Lipid-protein interactions; Additives;
Keywords: شبیه سازی MD; MD simulations; The melting; Silicon; Graphene;
Keywords: شبیه سازی MD; Hydrogen bond; Protic ionic liquids; X-ray scattering; MD simulations;
Keywords: شبیه سازی MD; MLPB model; Electric double layer; Ionic solution; MD simulations; 1-palmitoyl-3-oleoyl-sn-glycero-3-phosphatidylserine bilayer; Water dipole ordering
Keywords: شبیه سازی MD; Intrinsic ductility; Oxide glasses; MD simulations;
Keywords: شبیه سازی MD; Carbon nanotube; Peptides; MD simulations; Hydrophobic; Aromaticity
Keywords: شبیه سازی MD; MD simulations; Interface; Dislocation; Plasticity; Mechanical strength;
Keywords: شبیه سازی MD; Sputtering; Graphite; C60; MD simulations; Layered structure;
Keywords: شبیه سازی MD; Surfactants; Liquid crystalline phases; Hexagonal phase; Bicontinuous cubic phase; MD simulations;
Keywords: شبیه سازی MD; MD simulations; Force fields; Potentials; Crystalline silica; Phase transition; Computation time;
Keywords: شبیه سازی MD; Membrane interactions; Hydration repulsion; Classical density functional theory; Electrostatic interactions; Order parameters; MD simulations
Keywords: شبیه سازی MD; SDP; scattering density profile; SANS; small angle neutron scattering; SAXS; small angle X-ray scattering; MD; molecular dynamics; NSLD; neutron scattering length density; ED; electron density; vP; volume probability; PG; phosphatidylglycerol; DOPG; 1,2-d
Keywords: شبیه سازی MD; Lipid bilayer; Ion channel; Membrane protein; Screened Coulomb interaction; MD simulations;
Keywords: شبیه سازی MD; Inhibitor of Apoptosis Proteins (IAPs); Cancer; SMAC; MD simulations; Small molecule inhibitors;
Keywords: شبیه سازی MD; MD simulations; Interface; Lattice misfit; Atomic ordering;
Keywords: شبیه سازی MD; Dissociative electron transfer; Reduction of tert-butyl bromide; MD simulations; Transfer coefficient; Saddle point avoidance
Keywords: شبیه سازی MD; MD simulations; Phenol; Acid-base equilibrium; Homoconjugation complexes; PMF; Ab initio
Keywords: شبیه سازی MD; Hydration repulsion; Biological membranes; Phospholipids; MD simulations; Landau theory; Order parameters;
Keywords: شبیه سازی MD; Cyclopropane synthase; Active site dynamics; Mycobacterium tuberculosis; Cofactor binding site; MD simulations;
Keywords: شبیه سازی MD; Deformation twinning; Magnesium; MD simulations; Micromechanics; Continuum plasticity;
Keywords: شبیه سازی MD; Local anaesthetics; Benzocaine; Free energy; Bilayers; Interfacial tension; MD simulations;
Keywords: شبیه سازی MD; Sugar amino acid; Conformation; MD simulations; CD spectra; Proteasome;
Keywords: شبیه سازی MD; MD simulations; Empirical orthogonal functions; Plastic deformations;
Keywords: شبیه سازی MD; SMYD family; Autoinhibition; MD simulations; Energy correlation; Normal mode analysis
Conformation of flexibly linked triterpene dimers by using RDC-enhanced NMR spectroscopy
Keywords: شبیه سازی MD; RDC-Enhanced NMR; Conformation; Flexible triterpene dimer; MD simulations; Dynamics;
Synergistic effects of H3 and H4 nucleosome tails on structure and dynamics of a lesion-containing DNA: Binding of a displaced lesion partner base to the H3 tail for GG-NER recognition
Keywords: شبیه سازی MD; B[a]P; benzo[a]pyrene; PTM; posttranslational modification; NER; nucleotide excision repair; NCP; nucleosome core particle; PDB; protein data bank; MD; molecular dynamics; cis-B[a]P-dG; 10R (+)-cis-anti-B[a]P-N2-dG adduct; SHL; super-helical location; RMS
QM/MM calculations and MD simulations on acetate CoA-transferase to reveal its catalytic mechanism and illuminate the role of residue Asn347
Keywords: شبیه سازی MD; CoA transferases; QM/MM; MD simulations; ONIOM method; Transition state;
In silico modelling and molecular dynamics simulation studies on L-Asparaginase isolated from bacterial endophyte of Ocimum tenuiflorum
Keywords: شبیه سازی MD; L-Asparaginase; ALL; Sequencing; Homology modeling; Docking; MD simulations;
Is choline kosmotrope or chaotrope?
Keywords: شبیه سازی MD; Choline chloride; Hydration number; Volumetric properties; Viscosity; Structural entropy; MD simulations;
Theoretical research in structure characteristics of different inhibitors and differences of binding modes with CBP bromodomain
Keywords: شبیه سازی MD; CBP; CREB (cAMP responsive element binding protein) binding protein; BRD; bromodomain; CPI-098; (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one; CPI-703; (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-
Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field
Keywords: شبیه سازی MD; CHARMM; MD simulations; Carbohydrates; Monosaccharides; Molecular mechanics;
Point defects production and energy thresholds for displacements in crystalline and amorphous SiC
Keywords: شبیه سازی MD; Threshold displacement energy; MD simulations; PKA and atom displacements; Frenkel pairs; TDE probability distributions; Tersoffâ¯+â¯ZBL potential; 3C-SiC; a-SiC;
The aldehyde dehydrogenase AldA contributes to the hypochlorite defense and is redox-controlled by protein S-bacillithiolation in Staphylococcus aureus
Keywords: شبیه سازی MD; ADH; aldehyde dehydrogenase; BSH; bacillithiol; BSSB; oxidized bacillithiol disulfide; CFU; colony-forming unit; CD; catalytic domain; Co-BD; coenzyme-binding domain; DTT; dithiothreitol; EDTA; ethylenediaminetetraacetic acid; FA; formaldehyde; H2O2; hydr