Keywords: شبیه سازی پویایی مولکولی; Molecular dynamic simulations; Drug delivery; Single-walled carbon nanotubes; Helix single file;
مقالات ISI شبیه سازی پویایی مولکولی (ترجمه نشده)
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Keywords: شبیه سازی پویایی مولکولی; Cinchona alkaloid-based stationary phases; Diastereorecognition mechanism; Molecular dynamic simulations; Thermodynamic of retention;
Keywords: شبیه سازی پویایی مولکولی; Antimicrobial peptide; Melittin; Cell membrane; Perforation mechanism; Molecular dynamic simulations;
Keywords: شبیه سازی پویایی مولکولی; Activated carbon nanotubes; Polysulfide adsorption; Molecular dynamic simulations; Lithium sulfur batteries; High areal capacities;
Keywords: شبیه سازی پویایی مولکولی; Self-consistent field; Molecular dynamic simulations; Polymer brushes; Dipolar chains; Structure of polymers;
Keywords: شبیه سازی پویایی مولکولی; Mild steel; Acid solution; Corrosion inhibition; Molecular dynamic simulations;
Keywords: شبیه سازی پویایی مولکولی; Corrosion inhibition; Adsorption; Adsorption energy; Binding energy; Molecular dynamic simulations; Monte Carlo simulations;
Keywords: شبیه سازی پویایی مولکولی; Dihydropyrimidine; Larvicidal; Membrane interaction; Monolayers; Membrane fluidity; Molecular dynamic simulations;
Keywords: شبیه سازی پویایی مولکولی; Wine; Flavonol; Human saliva; Astringency; Fluorescence quenching; Molecular dynamic simulations
Keywords: شبیه سازی پویایی مولکولی; Corrosion; DFT; Amino acids; Molecular Dynamic simulations; Monte Carlo;
Keywords: شبیه سازی پویایی مولکولی; Solvation free energy; Continuum solvent model; Molecular dynamic simulations; Gauss law;
Keywords: شبیه سازی پویایی مولکولی; Graphene; Graphene nanobuds; Mechanical properties; Young's modulus; Molecular dynamic simulations;
Keywords: شبیه سازی پویایی مولکولی; differential capacitance; electric double layer; ionic liquids; molecular dynamic simulations;
Keywords: شبیه سازی پویایی مولکولی; Density functional theory; molecular dynamic simulations; gold electroplating; additives; cathodic polarization;
Keywords: شبیه سازی پویایی مولکولی; Mean force; Molecular dynamic simulations; Polar interaction; Hydrophobic interaction; Binding free energy
Keywords: شبیه سازی پویایی مولکولی; Alanine dipeptide; Vibrational spectroscopy; Amide I mode; Ab initio calculations; Molecular dynamic simulations; Solvation effect
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamic simulations; Atomic separation; Carbon nanotubes; Van der Waals; Local buckling; Noble atoms;
Keywords: شبیه سازی پویایی مولکولی; Hydrogen storage; Absorbent contamination; Molecular dynamic simulations;
Keywords: شبیه سازی پویایی مولکولی; AF-2; activation function 2; AP; alternative pocket; AR; androgen receptor; BF-3; binding function 3; DBD; DNA-binding domain; ER; estrogen receptor; GP; genomic pocket; GR; glucocorticoid receptor; H12; helix 12; HDX; hydrogen/deuterium exchange; LBD; li
Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation
Keywords: شبیه سازی پویایی مولکولی; Yttria-stabilized zirconia; Tetragonal structure; Porosity; Diffusion coefficient; Molecular dynamic simulations;
Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/HLA-A2 interactions
Keywords: شبیه سازی پویایی مولکولی; Adenovirus; E3-19K; HLA-A2; Protein-protein interactions; Small molecule inhibitors; Molecular dynamic simulations; Molecular mechanics/generalized-born surface area (MM/GBSA); Computational solvent mapping; Virtual screening; Surface plasmon resonance;
Interactions in aqueous solutions of imidazolium chloride ionic liquids [Cnmim][Cl] (nâ¯=â¯0, 1, 2, 4, 6, 8) from volumetric properties, viscosity B-coefficients and molecular dynamics simulations
Keywords: شبیه سازی پویایی مولکولی; Ionic liquids; Volumetric properties; Viscosity B-coefficient; Molecular dynamic simulations;
Surface wettability of montmorillonite (0â¯0â¯1) surface as affected by surface charge and exchangeable cations: A molecular dynamic study
Keywords: شبیه سازی پویایی مولکولی; Surface wettability; Montmorillonite; Surface charge; Exchangeable cations; Molecular dynamic simulations;
Molecular mechanism of interactions between inhibitory tripeptide GEF and angiotensin-converting enzyme in aqueous solutions by molecular dynamic simulations
Keywords: شبیه سازی پویایی مولکولی; ACE; C-domain; N-domain; Gly-Glu-Phe; Molecular dynamic simulations;
Molecular dynamics guided development of indole based dual inhibitors of EGFR (T790M) and c-MET
Keywords: شبیه سازی پویایی مولکولی; Indole-pyrimidine; Molecular dynamic simulations; EGFR (T790M); c-MET;
Synthesis, characterization, monoamine oxidase inhibition, molecular docking and dynamic simulations of novel 2,1-benzothiazine-2,2-dioxide derivatives
Keywords: شبیه سازی پویایی مولکولی; 2,1-Benzothiazine; 2,2-Dioxides; Hydrazones; Monoamine oxidases; Molecular dynamic simulations; Docking studies;
Structural basis for Cullins and RING component inhibition: Targeting E3 ubiquitin pathway conductors for cancer therapeutics
Keywords: شبیه سازی پویایی مولکولی; Ubiquitination; CRLs; Molecular docking; Molecular dynamic simulations;
MD simulation-based study on the thermodynamic, structural and liquid properties of gold nanostructures
Keywords: شبیه سازی پویایی مولکولی; Size effect; Gold nanoparticles; Cohesive energy; Thermodynamic properties; Diffusion; Molecular dynamic simulations;
Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations
Keywords: شبیه سازی پویایی مولکولی; Density functional theory; X-ray diffraction; Physicochemical properties; Molecular dynamic simulations;
Interaction of gabaergic ketones with model membranes: A molecular dynamics and experimental approach
Keywords: شبیه سازی پویایی مولکولی; Gabaergic ketones; Mentha; Insecticide; Membrane interaction; Molecular dynamic simulations; Membrane fluidity;
Elucidation of the orientation of selected drugs with 2-hydroxylpropyl-β-cyclodextrin using 2D-NMR spectroscopy and molecular modeling
Keywords: شبیه سازی پویایی مولکولی; Hydroxyl-propyl Ã-cyclodextrin; 1HNMR spectroscopy; 2D-NMR ROESY; Molecular-modeling technique; Molecular dynamic simulations; Molecular docking; Metadynamics;
Structure-based drug design: Synthesis and biological evaluation of quinazolin-4-amine derivatives as selective Aurora A kinase inhibitors
Keywords: شبیه سازی پویایی مولکولی; Aurora A kinase inhibitors; Quinazolin-4-amine derivatives; Molecular dynamic simulations; TNBC; GBMDFZRFAMTRLI-UHFFFAOYSA-N; FDGBTWXEXNHPRH-UHFFFAOYSA-N; FGMAGTFCNKUAAJ-UHFFFAOYSA-N; IAJRJXXBBVLDQQ-UHFFFAOYSA-N; VDULOAUXSMYUMG-UHFFFAOYSA-N; PPLFGFPGFPCCM
Studying the recognition mechanism of TcaR and ssDNA using molecular dynamic simulations
Keywords: شبیه سازی پویایی مولکولی; TcaR; Recognition mechanism; Molecular dynamic simulations; MM-GB/SA; Asymmetric conformational change;
Long chain fatty acid conjugation remarkably decreases the aggregation induced toxicity of Amphotericin B
Keywords: شبیه سازی پویایی مولکولی; Amphotericin B; Lipid conjugation; Self-aggregation; Nephrotoxicity; In silico; Molecular dynamic simulations;
The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5â¯M Sulfuric Acid: Experimental and Theoretical Insights.
Keywords: شبیه سازی پویایی مولکولی; Corrosion inhibition; Mild steel; H2SO4; DFT; Molecular dynamic simulations;
Comparative experimental/theoretical studies on the EGFR dimerization under the effect of EGF/EGF analogues binding: Highlighting the importance of EGF/EGFR interactions at site III interface
Keywords: شبیه سازی پویایی مولکولی; EGF/EGFR binding; Dimerization; Molecular dynamic simulations;
Molecular dynamics simulations of glass formation and atomic structures in Zr60Cu20Fe20 ternary bulk metallic alloy
Keywords: شبیه سازی پویایی مولکولی; Bulk metallic alloy; Glass transition; Short-range order; Molecular dynamic simulations; Bond-angle distribution; Honeycutt-andersen index;
Synthesis, characterization and the inhibition activity of a new α-aminophosphonic derivative on the corrosion of XC48 carbon steel in 0.5 M H2SO4: Experimental and theoretical studies
Keywords: شبیه سازی پویایی مولکولی; α-aminophosphonic; Carbon steel; Corrosion inhibition; Polarization; DFT calculation; Molecular dynamic simulations;
Modified Poisson equations for calculating solvation free energy
Keywords: شبیه سازی پویایی مولکولی; Continuum solvent model; Dielectric polarization; Molecular dynamic simulations; Solvent molecular density; Excluded solvent volume;
In silico drug repurposing of FDA-approved drugs to predict new inhibitors for drug resistant T315I mutant and wild-type BCR-ABL1: A virtual screening and molecular dynamics study
Keywords: شبیه سازی پویایی مولکولی; Chronic Myeloid Leukemia; BCR-ABL; Drug repurposing; Docking; Molecular dynamic simulations;
Molecular dynamic study of mechanical properties of single/double wall SiCNTs: Consideration temperature, diameter and interlayer distance
Keywords: شبیه سازی پویایی مولکولی; SiCNT; Mechanical properties; Molecular dynamic simulations; Young's modulus;
A novel electrochemical aptasensor based on f-MWCNTs/AuNPs nanocomposite for label-free detection of bisphenol A
Keywords: شبیه سازی پویایی مولکولی; Label-free electrochemical aptasensor; Bisphenol A; Nanocomposite; Molecular dynamic simulations; Aptamer;
Glucose derivatives substitution and cyclic peptide diameter effects on the stability of the self-assembled cyclic peptide nanotubes; a joint QM/MD study
Keywords: شبیه سازی پویایی مولکولی; Molecular dynamic simulations; DFT-D3 calculations; Cyclic peptide nanotube; Dispersion interaction energy; Hydrogen bond;
Helical wrapping of long-chained polyacetylene (PA) on metallic nanowires: MD simulation insights
Keywords: شبیه سازی پویایی مولکولی; Polyacetylene (PA); Metallic nanowires (NWs); Helical wrapping; Molecular dynamic simulations; NWs-polymer composites;
Mechanistic considerations of enantiorecognition on novel Cinchona alkaloid-based zwitterionic chiral stationary phases from the aspect of the separation of trans-paroxetine enantiomers as model compounds
Keywords: شبیه سازی پویایی مولکولی; High-performance liquid chromatography (HPLC); Enantiomer separation; trans-Paroxetine enantiomers; Zwitterionic chiral stationary phases; Molecular dynamic simulations;
Molecular-dynamic simulation of aliphatic alcohols distribution between the micelle of 3-methyl-1-dodecylimidazolium bromide and their aqueous surrounding
Keywords: شبیه سازی پویایی مولکولی; Micellization of 3-methyl-1-dodecylimidazolium bromide; Room-temperature ionic liquids; Distribution coefficients; Molecular dynamic simulations; Solubilization;
Prediction of dual agents as an activator of mutant p53 and inhibitor of Hsp90 by docking, molecular dynamic simulation and virtual screening
Keywords: شبیه سازی پویایی مولکولی; Hsp90, heat shock protein90; MDs, molecular dynamic simulations; Rg, radius of gyration; RMSD, root mean square deviation; RMSF, root mean square fluctuation; VS, virtual screeningDocking; Dual agent; Hsp90 inhibitors; Molecular dynamic simulations; P53;
Polyamide-POSS hybrid membranes for seawater desalination: Effect of POSS inclusion on membrane properties
Keywords: شبیه سازی پویایی مولکولی; Desalination; Polyamide membrane; POSS; Molecular dynamic simulations; Free volume theory;
Incorporation of the TIP4P water model into a continuum solvent for computing solvation free energy
Keywords: شبیه سازی پویایی مولکولی; The first-shell water; Born equation; Excluded solvent volume; Molecular dynamic simulations; Continuum solvent model;
Simulations of ã1 0 0ã edge and 1/2ã1 1 1ã screw dislocations in α-iron and tungsten and positron lifetime calculations
Keywords: شبیه سازی پویایی مولکولی; Positron annihilation; Dislocation core structure; Inter-atomic potential; Molecular dynamic simulations;