Keywords: شبیه سازی MD; Cooling rate effects; Amorphous grapheme; Honeycomb structure; MD simulation; Simple 2D system; 2D glass
مقالات ISI شبیه سازی MD (ترجمه نشده)
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Keywords: شبیه سازی MD; Muscovite; Mixed DDA/OCT surfactants; Flotation; MD simulation
Keywords: شبیه سازی MD; MD simulation; Nano-particle; Nano-cleaning; Fragile bullet; Transfer fraction of kinetic energy
Keywords: شبیه سازی MD; Fracture; Tensile hydrostatic stress; MD simulation; Polycrystalline nickel;
Keywords: شبیه سازی MD; Nanoscale; High speed grinding; MD simulation; Subsurface damage;
Keywords: شبیه سازی MD; AA; all-atom; AD; Alzheimer's disease; AFM; atomic force microscopy; BK channels; big potassium channels or large conductance, Ca2+- and voltage-gated K+ channels; CCM; cholesterol consensus motif; CG; coarse-grained; CRAC; cholesterol recognition/interac
Keywords: شبیه سازی MD; Four-helix bundle; Expression; MD simulation; Stability;
Keywords: شبیه سازی MD; ABOP; Analytical bond order potential; AMMPs; Advanced micro-machining processes; AMNFPs; Advanced micro-/nano-finishing processes; BDT; Brittle-ductile transition; BOP; Bond order potential function; CIS; Critical indent size; DBT; Ductile to brittle t
Keywords: شبیه سازی MD; MD simulation; Phase transformation; Silicon; Carbon; Coating; Nanoimpact;
Keywords: شبیه سازی MD; Supercritical water; Ionization; Dissociation; Hydrogen bonding; Water radiolysis; MD simulation;
Keywords: شبیه سازی MD; Pyrochlore; Fluorite; XRD; Raman spectroscopy; MD simulation
Keywords: شبیه سازی MD; Heme proteins; Nitration; MD simulation; Heme active site; Internal cavity
Keywords: شبیه سازی MD; Lsd1; lipid storage droplet protein 1; PAT family; perilipin, ADRP, TIP 47 family; MD; molecular dynamics; DMPG; 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol; MAS; magic-angle spinning; CP; cross polarization; DARR; dipolar-assisted rotational resonance;
Keywords: شبیه سازی MD; Biomimetic; Bio-inspired; Zinc oxide (ZnO); Peptide; Nano composite; MD simulation; FEM simulation; Multiscale; COD
Keywords: شبیه سازی MD; MD simulation; Methanol-water mixture; Hydrogen bonds;
Keywords: شبیه سازی MD; Membrane structure; Membrane protein; Scattering techniques; Composition-space modeling; MD simulation
Keywords: شبیه سازی MD; Nanomaterial; Specific heat; Molten salts; MD simulation; Differential scanning calorimetry
Keywords: شبیه سازی MD; PIP2; Ca2+; Electrostatic interactions; PIP2 clustering; MD simulation; Diffusivity
Keywords: شبیه سازی MD; Renin inhibitor; MM-GB/SA; 3D-QSAR; In silico modeling; MD simulation;
Keywords: شبیه سازی MD; MD simulation; Collagen; Rutile; Binding mode; Triple helical structure;
Keywords: شبیه سازی MD; Dodecylamine; Muscovite; MD simulation; Adsorption; pH
Keywords: شبیه سازی MD; Boron nitride nanotube; DMSO; Acetone; MD simulation
Keywords: شبیه سازی MD; Hypoxia-induced cancer; Carbonic anhydrase IX inhibitor; Drug design and discovery; Triazolo-pyrimidine urea; MD simulation
Keywords: شبیه سازی MD; Liquid-Liquid Equilibria; MD simulation; Ionic liquids; Butanol; Distribution coefficient
Keywords: شبیه سازی MD; Boron nitride nanoribbons; MD simulation; Tersoff potential; Thermal properties; Mechanical property
Keywords: شبیه سازی MD; zb-AlN; Nanoindentation; MD simulation; Prismatic loops; Dislocation;
Effects of Cu contents on defects formation in molecular dynamics simulations of ZnO:Cu films deposition
Keywords: شبیه سازی MD; ZnO films; MD simulation; Zn vacancy; P-type;
Synthesis, crystal structure, DFT, molecular dynamics simulation and evaluation of the anticorrosion performance of a new pyrazolotriazole derivative
Keywords: شبیه سازی MD; Pyrazolotriazole; Corrosion inhibition; Carbon steel; Electrochemical methods; DFT; MD simulation;
Specific solvent effect on the photophysical behavior of substituted chromones: A combined fluorescence, DFT and MD study
Keywords: شبیه سازی MD; Chromone; Fluorescence solvatochromism; DFT calculations; MD simulation; Specific hydrogen bonding;
Velocity correlation between mobile Ag ions in Ag β-alumina by MD calculation
Keywords: شبیه سازی MD; β-Alumina; MD simulation; Velocity correlation function;
Molecular weight effect on PAA antiscale performance in LT-MED desalination system: Static experiment and MD simulation
Keywords: شبیه سازی MD; Antiscale mechanism; Critical nucleus; Molecular weight effect; MD simulation; LT-MED desalination;
Molecular dynamics simulation of effects of interface imperfections and modulation periods on Cu/Ta multilayers
Keywords: شبیه سازی MD; MD simulation; Cu/Ta multilayers; Incoherence interface; Uniaxial tension; Modulation periods (λ);
Effect of polystyrene length for the extraction of Gd3+ and UO22+ ions using dicyclohexano crown ether (DCH18C6) with octanol and nitrobenzene: A molecular dynamics study
Keywords: شبیه سازی MD; Dicyclohexano crown ether (DCHCE); Binding free-energy; Transfer free-energy; Partition coefficient; MD simulation; Gadolinium; Uranyl;
How a multimeric macromolecule is affected by divalent salts? Experimental and simulation study
Keywords: شبیه سازی MD; Glucose oxidase; Salt; Inactivation; MD simulation;
Interaction of D-panthenol with water molecules - Experimental and computational study
Keywords: شبیه سازی MD; D-panthenol; Volumetric properties; MD simulation; Viscosity; Hydration number;
Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations
Keywords: شبیه سازی MD; Biomass; Lignocellulose; Hydrothermal liquefaction; MD simulation; ReaxFF potential;
Development of colloidally stable carbazole-based fluorescent nanoaggregates
Keywords: شبیه سازی MD; Polydispersity; Alkyl chain; Dynamic light scattering; Fluorescent imaging; MD simulation;
Molecular dynamics simulation on the interaction between polymer inhibitors and β-dicalcium silicate surface
Keywords: شبیه سازی MD; MD simulation; β-dicalcium silicate; Polymer inhibitors; Binding energy; Radial distribution function;
MD-based characterization of plastic deformation in Cu/Ag nanocomposites via dislocation extraction analysis: Effects of nanosized surface porosities and voids
Keywords: شبیه سازی MD; Cu/Ag nanocomposite; Porosity; MD simulation; Plastic deformation; Dislocation;
Multi experimental and computational studies for DNA and HSA interaction of new nano-scale ultrasound-assisted synthesized Pd(II) complex as a potent anticancer drug
Keywords: شبیه سازی MD; Sonochemistry; Nano complex; Fluorescence enhancement; MD simulation; Molecular docking; QM/MM;
Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten
Keywords: شبیه سازی MD; MD simulation; Indenter; Nanoindentation; Deformation; Tungsten; ABOP; Analytical bond order potential; BCC; Body centred cubic; CAT; Crystal analysis tool (software program); DXA; Dislocation extraction algorithm; MD; Molecular dynamics; NVE; Microcanoni
Atomistic-level study of the interactions between hIAPP protofibrils and membranes: Influence of pH and lipid composition
Keywords: شبیه سازی MD; Amyloid oligomer; Type 2 diabetes; hIAPP; Membrane; MD simulation;
High-frequency dielectric study on the hydrogen bonding interaction on aqueous Cyanoacetamide
Keywords: شبیه سازی MD; Dielectric relaxation; H-bonding interaction; MD simulation; Time Domain Reflectometry (TDR);
The role of conserved QXG and binding affinity of S23G & S26G receptors on avian H5, swine H1 and human H1 of influenza A virus hemagglutinin
Keywords: شبیه سازی MD; Hemagglutinin; S23G receptor; S26G receptor; Influenza A virus; MD simulation;
Effect of CNT structural defects on the mechanical properties of CNT/Epoxy nanocomposite
Keywords: شبیه سازی MD; CNT/Epoxy nanocomposite; Mechanical property; Defect; MD simulation; Curing; Pull out;
Molecular dynamic simulation on nano-indentation of NiTi SMA
Keywords: شبیه سازی MD; NiTi SMA; Nano-indentation; MD simulation; Martensitic transformation;
Unexpected trend for thermodynamic stability of Au@void@AgAu yolk-shell nanoparticles: A molecular dynamics study
Keywords: شبیه سازی MD; Thermodynamic; MD simulation; Yolk-shell nanoparticle; Stability;
Graphene oxide nanosheets synthesized by ultrasound: Experiment versus MD simulation
Keywords: شبیه سازی MD; Graphene oxide nanosheet; Bath ultrasonic irradiation; MD simulation; Specific surface area;
Icosahedral Ir, Rh, Pt, and Cu nanoclusters into gold vapor environment: Thermodynamic and structural analysis of the formed core@shell nanoclusters using MD simulations
Keywords: شبیه سازی MD; Core-shell nanocluster; Au-based nanoalloy; Nanocluster stability; Condensation; MD simulation;
Correlation of cholinergic drug induced quenching of acetylcholinesterase bound thioflavin-T fluorescence with their inhibition activity
Keywords: شبیه سازی MD; Acetylcholinesterase activity; Thioflavin-T fluorescence quenching; Cholinergic inhibitors; MD simulation; Molecular docking;