Thermal rectification in Y-junction carbon nanotube bundle
Keywords: شبیه سازی MD; CNTs; Thermal rectification; MD simulations; Thermal diode; Thermal conductivity;
مقالات ISI شبیه سازی MD (ترجمه نشده)
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Molecular dynamics simulations on miscibility, glass transition temperature and mechanical properties of PMMA/DBP binary system
Keywords: شبیه سازی MD; MD simulations; PMMA/DBP; Miscibility; Glass transition temperature; Mechanical properties;
Revealing the molecular interactions of aptamers that specifically bind to the extracellular domain of HER2 cancer biomarker protein: An in silico assessment
Keywords: شبیه سازی MD; Aptamers; Cancer therapeutics; Cancer diagnostics; HER2; In silico; Docking; MD simulations; SELEX;
Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling
Keywords: شبیه سازی MD; Photorheology; MD simulations; Time-dependent DFT; Rotational barriers; Micelle transition;
Theoretical study of the intermolecular recognition mechanism between Survivin and substrate based on conserved binding mode analysis
Keywords: شبیه سازی MD; Survivin; Recognition mechanism; Protein-protein interaction; MD simulations; MM-GBSA; Drug design;
The effect of CaO(MgO) on the structure and properties of aluminosilicate system by molecular dynamics simulation
Keywords: شبیه سازی MD; Aluminosilicate; Metal oxide; MD simulations; Local structure; Transport properties;
Synthesis, characterization and corrosion inhibition studies of N-phenyl-benzamides on the acidic corrosion of mild steel: Experimental and computational studies
Keywords: شبیه سازی MD; Acid inhibitors; Phenyl-benzamides; Langmuir isotherm; MD simulations; Computational (DFT) study;
Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects on cel
Keywords: شبیه سازی MD; AT1 receptor; Virtual screening; Docking; MD simulations; Synthesis; Wound healing; Cell cycle analysis; Binary QSAR models;
Correlating interfacial water dynamics with protein-protein interaction in complex of GDF-5 and BMPRI receptors
Keywords: شبیه سازی MD; Delphi, GDF-5; BMPR; CpHMD; Interfacial water; MD simulations;
Conformational preferences and structural analysis of hypermodified nucleoside, peroxywybutosine (o2yW) found at 37th position in anticodon loop of tRNAPhe and its role in modulating UUC codon-anticodon interactions
Keywords: شبیه سازی MD; O2yW PBG; Peroxywybutosine; ASL; Anticodon stem loop; MD; Molecular Dynamics; HF; Hartree-Fock; DFT; Density Functional Theory; RM1; Recife Model 1; tRNA; Peroxywybutosine (o2yW); RM1; MD simulations; ASL; Codon-anticodon interactions;
Theoretical study of H2 separation performance of two-dimensional graphitic carbon oxide membrane
Keywords: شبیه سازی MD; H2 separation; g-C2O monolayer; DFT calculations; MD simulations; Selectivity and permeance;
Two-dimensional graphene oxide membrane for H2/CH4 separation: Insights from molecular dynamics simulations
Keywords: شبیه سازی MD; Hydrogen separation; GO membrane; MD simulations; Selectivity and permeability;
In vitro, in vivo and in silico anti-hyperglycemic inhibition by sinigrin
Keywords: شبیه سازی MD; Anti-hyperglycemia; MD simulations; Sinigrin; Zebrafish; α-amylase; α-glucosidase;
On the quest for the elusive mechanism of action of daptomycin: Binding, fusion, and oligomerization
Keywords: شبیه سازی MD; Daptomycin; Lipopeptide; SANS; PCS; Membrane fusion; FRET; MD simulations;
Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations
Keywords: شبیه سازی MD; Alanine dipeptide; Solvent effects; Intramolecular interactions; Intermolecular interactions; MD simulations; Chloroform; Dimethyl sulfoxide; Methanol; N-methylacetamide; Amino acid conformations;
Molecular dynamics simulation of radiation grafted FEP films as proton exchange membranes: Effects of the side chain length
Keywords: شبیه سازی MD; Radiation grafted FEP membrane; Sulfonic styrene side chain; MD simulations; Radial distribution functions; Mean square displacements; Proton conductivity;
Deformation response of AgCu interfaces investigated by in situ and ex situ TEM straining and MD simulations
Keywords: شبیه سازی MD; Dislocations; Eutectic; In situ transmission electron microscopy (TEM); MD simulations; Interfaces;
Classification and structural analyses of mutational landscapes in hemochromatosis factor E protein: A protein defective in the hereditary hemochromatosis
Keywords: شبیه سازی MD; HH; hereditary hemochromatosis; HFE; Hereditary Hemochromatosis Factor E; MHC; major histocompatibility complex; RMSD; Root Mean Square Deviations; Rg; Radius of Gyration; RMSF; Root Mean Square Fluctuations; SASA; Solvent Accessible Surface Area; SVM; Su
Experimental study and MD simulation of damage formation in GaN under atomic and molecular ion irradiation
Keywords: شبیه سازی MD; Ion beam irradiation; Radiation-induced defects; GaN; MD simulations; Molecular ions; Cluster ions
Influences of Zr, Ce and Ba fission products on the surface properties of UO2: Atomistic simulations
Keywords: شبیه سازی MD; Fission products; Surface properties; MD simulations;
Theoretical study of the interactions between the first transmembrane segment of NS2 protein and a POPC lipid bilayer
Keywords: شبیه سازی MD; Transmembrane; Interaction with POPC lipid; Non structure 2; NS2; HCV; Hepatitis C virus; MD simulations; Free energy;
Molecular dynamics simulations reveal the allosteric effect of F1174C resistance mutation to ceritinib in ALK-associated lung cancer
Keywords: شبیه سازی MD; ALK; Drug-resistance mutation; MD simulations; MM/GBSA; Allostery; P-loop;
Identification of androgen receptor antagonists: In vitro investigation and classification methodology for flavonoid
Keywords: شبیه سازی MD; Methodology; Androgen; Flavonoids; MD simulations; QSAR; CoMSIA;
Small molecule ligand docking to genotype specific bundle structures of hepatitis C virus (HCV) p7 protein
Keywords: شبیه سازی MD; p7 of HCV; Antivirals; Guanidinium compounds; Adamantanes; Imino sugars; Docking approach; MD simulations
Atomic arrangement in immiscible Ag-Cu alloys synthesized far-from-equilibrium
Keywords: شبیه سازی MD; Ag-Cu thin films; MD simulations; Modulated vapor fluxes; Nonequilibrium synthesis; Immiscible alloys;
Synergism between cerium nitrate and sodium dodecylbenzenesulfonate on corrosion of AA5052 aluminium alloy in 3 wt.% NaCl solution
Keywords: شبیه سازی MD; AA5052 aluminium alloy; Synergism effect; Rare earth cerium; DBS; MD simulations;
Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A2
Keywords: شبیه سازی MD; Phospholipase A2; Trifluoromethylketones; Thioether; DXMS; Docking; MD simulations; Structure-activity relationship;
Thermal expansion and thermal conductivity of (Th,Pu)O2 mixed oxides: A molecular dynamics and experimental study
Keywords: شبیه سازی MD; MD simulations; Special quasirandom structures; Thermal conductivity; (Th,Pu)O2 MOX; Coated agglomerate pelletization process (CAP); Homogeneity; Passive gamma scanning (PGS)
Effects of heat treatment on the atomic structure and surface energy of rutile and anatase TiO2 nanoparticles under vacuum and water environments
Keywords: شبیه سازی MD; MD simulations; RDF; Surface energy; Anatase; Rutile; Titania;
Molecular dynamics investigation on the adsorption behaviors of H2O, CO2, CH4 and N2 gases on calcite (1 1¯ 0) surface
Keywords: شبیه سازی MD; MD simulations; Calcite surface; Gas adsorption; Binding energy;
Antibacterial efficacy of fractions and compounds from Indigofera barberi: Identification of DNA gyrase B inhibitors through pharmacophore based virtual screening
Keywords: شبیه سازی MD; Indigofera barberi; MDR Gramâve bacteria; MIC; Docking; MD simulations; Pharmacophore modeling;
Combined molecular dynamics, STD-NMR, and CORCEMA protocol yields structural model for a UDP-galactopyranose mutase-inhibitor complex
Keywords: شبیه سازی MD; Galf; galactofuranose; Galp; galactopyranose; UDP; uridine 5â²-diphosphate; UDP-Galf; UDP-d-galactofuranose; UDP-Galp; UDP-d-galactopyranose; UGM; UDP-galactopyranose mutase; UDP-F4-Galf; UDP-(2,3-dideoxy)-2,2,3,3-tetrafluoro-α-d-galactofuranose; UDP-[3
Influence of alkane chain length on adsorption on an α-alumina surface by MD simulations
Keywords: شبیه سازی MD; MD simulations; Alumina; Alkane chain; Adsorption; Reactive force field
Ferrogels cross-linked by magnetic nanoparticles-Deformation mechanisms in two and three dimensions studied by means of computer simulations
Keywords: شبیه سازی MD; Magnetic gels; Md simulations; Ferrofluids; Responsive gels;
Thermostable chitinase II from Thermomyces lanuginosus SSBP: Cloning, structure prediction and molecular dynamics simulations
Keywords: شبیه سازی MD; LB; Luria Bertani; SSBP; Suren Singh Bernard Prior; cDNA; complementary deoxyribonucleic acid; RMSD; root mean square deviation; SignalP; signal peptide; MD; molecular dynamics; GROMACS; GROningen MAchine for Chemical Simulations; OPLS-AA/L; optimized pot
Computer-assisted identification of novel small molecule inhibitors targeting GLUT1
Keywords: شبیه سازی MD; GLUT1 inhibitors; Warburg effect; Virtual screening; MD simulations; MM/GBSA method
Structural and energetic insight into the interactions between the benzolactam inhibitors and tumor marker HSP90α
Keywords: شبیه سازی MD; HSP90α; MD simulations; Molecular docking; MM–GBSA
Thermal expansion and thermal conductivity of (Th,Ce)O2 mixed oxides: A molecular dynamics and experimental study
Keywords: شبیه سازی MD; MD simulations; Special quasirandom structures; Thermal expansion; Thermal conductivity; (Th,Ce)O2 MOX;
Inclusion of methoxy groups inverts the thermodynamic stabilities of DNA–RNA hybrid duplexes: A molecular dynamics simulation study
Keywords: شبیه سازی MD; Chemically modified nucleic acids; Antisense therapy; MD simulations; MM-GBSA method; Thermodynamic stability; Hydrophobicity; Steric interaction
Effect of solvent on proton location and dynamic behavior in short intramolecular hydrogen bonds studied by molecular dynamics simulations and NMR experiments
Keywords: شبیه سازی MD; Proton transfer; Hydrogen bond; Solvent effect; MD simulations; Nuclear magnetic relaxation;
Thermal expansion and thermal conductivity of (Th,U)O2 mixed oxides: A molecular dynamics and experimental study
Keywords: شبیه سازی MD; MD simulations; Special quasirandom structures; Thermal expansion; Thermal conductivity; (Th,U)O2 MOX;
Interactions between Bcl-xl and its inhibitors: Insights into ligand design from molecular dynamics simulation
Keywords: شبیه سازی MD; Bcl-xl; MD simulations; Free energy; MM-GBSA; Ligand; Interfacial waterΔG, binding free energy; ΔE, change in enthalpy; ΔΔETot, change in enthalpy in presence of selected explicit water–change in enthalpy in complete implicit environment; ABNR, adopted ba
Nonlocal Timoshenko beam model for considering shear effect of van der Waals interactions on free vibration of multilayer graphene nanoribbons
Keywords: شبیه سازی MD; Interlayer shear effect; Multi-layer graphene nanoribbon; Nonlocal Timoshenko model; MD simulations; Free vibration;
Sputtering yields exceeding 1000 by 80 keV Xe irradiation of Au nanorods
Keywords: شبیه سازی MD; Au nanorods; MD simulations; Sputtering yields; Irradiation
Molecular dynamics studies of poly(N-isopropylacrylamide) endgrafted on the surfaces of model slab pores
Keywords: شبیه سازی MD; MD simulations; Thermo-responsive polymers; Aqueous solutions;
Bacillus thuringiensis Cry4Aa insecticidal protein: Functional importance of the intrinsic stability of the unique α4–α5 loop comprising the Pro-rich sequence
Keywords: شبیه سازی MD; Insecticidal protein; Larval toxicity; Loop rigidity; MD simulations; Pro-rich sequence; Site-specific mutagenesis
Importance of polarity of the α4-α5 loop residue-Asn166 in the pore-forming domain of the Bacillus thuringiensis Cry4Ba toxin: Implications for ion permeation and pore opening
Keywords: شبیه سازی MD; Bacillus thuringiensis; Cry δ-endotoxins; Dye-leakage assay; MD simulations; Planar lipid bilayers; Trimeric pore;
Docking assay of small molecule antivirals to p7 of HCV
Keywords: شبیه سازی MD; p7 of HCV; Antivirals; Docking; MD simulations
Theoretical study of 2-mercaptobenzimidazole derivatives as chelating collectors in flotation separation of galena and pyrite
Keywords: شبیه سازی MD; 2-Mercaptobenzimidazole derivatives; Galena; Flotation; DFT; MD simulations
Molecular dynamics simulations studies and free energy analysis on inhibitors of MDM2–p53 interaction
Keywords: شبیه سازی MD; MD simulations; MM-GBSA; Binding free energy; MDM2–p53 interaction; Conformational mobility