Keywords: شبیه سازی مولکولی; Polymer nanocomposites; Mechanical properties; Molecular simulation;
مقالات ISI شبیه سازی مولکولی (ترجمه نشده)
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Keywords: شبیه سازی مولکولی; Protein adsorption; Electric field; Molecular dynamics simulation; Protein orientation; Protein conformation; Molecular simulation;
Keywords: شبیه سازی مولکولی; Molecular simulation; Protein; Hydration; Surface water;
Keywords: شبیه سازی مولکولی; Adsorption; Microporous organic materials; Intrinsic microporosity; Molecular simulation; Macromolecules;
Keywords: شبیه سازی مولکولی; Molecular simulation; Cross-linked epoxy; High strain rate mechanical properties;
Keywords: شبیه سازی مولکولی; Permeability; Polyethylene; Molecular simulation;
Keywords: شبیه سازی مولکولی; Single-particle model; Molecular simulation; Markov Chain Monte Carlo method; Gibbs ensemble; Phase coexistence; Fluid mixtures;
Keywords: شبیه سازی مولکولی; Size effect; Nanocrystal; Hardness; Molecular simulation;
Keywords: شبیه سازی مولکولی; MD; molecular dynamics; CG; coarse-grained; DPD; dissipative particle dynamics; DAPC; diarachidonyl-PC; DMPC; dimyristoyl-PC; DOPC; dioleoyl-PC; DPPC; dipalmitoyl-PC; POPC; palmitoyl-oleoyl-PC; PSM; palmitoyl-sphingomyelin; PMF; potential of mean force; L
Keywords: شبیه سازی مولکولی; Synthesis; 5-Phenyl-2-furan; Pyrazole and triazole derivatives; PDE4 inhibitor; Molecular simulation
Keywords: شبیه سازی مولکولی; Kaolinite; Intercalation; Methanol; Molecular simulation; Thermodynamic integration
Keywords: شبیه سازی مولکولی; Starch; PVA; RTIL; Molecular simulation; Sorption,
Keywords: شبیه سازی مولکولی; Knot; Isotopy; Computer animation; Molecular simulation
Keywords: شبیه سازی مولکولی; Polyoxometalate (POM); Ionic liquids (ILs); Ion-pairing interaction; Aggregation; Molecular simulation
Keywords: شبیه سازی مولکولی; Adsorption; Separation; MOF materials; Molecular simulation
Keywords: شبیه سازی مولکولی; Molecular simulation; Rackett equation; Experimental design; Uncertainty
Separation of ethylbenzene and p-xylene using extractive distillation with p-dinitrobenzene
Keywords: شبیه سازی مولکولی; p-Xylene separation; Extractive distillation; Molecular simulation;
Enhancing lubricating oil properties using novel quinazolinone derivatives: DFT study and molecular dynamics simulation
Keywords: شبیه سازی مولکولی; Lubricating oil; Antiwear additive; DFT; Molecular simulation;
Functional UiO-66 for the removal of sulfur-containing compounds in gas and liquid mixtures: A molecular simulation study
Keywords: شبیه سازی مولکولی; UiO-66; Sulfur; Adsorption; Separation; Molecular simulation;
Selective removal of methyl orange and Cr anionic contaminants from mixed wastewater by in-situ formation of Zn-Al layered double hydroxides
Keywords: شبیه سازی مولکولی; ZnAl-LDH; Methyl orange; Cr; Molecular simulation;
Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field
Keywords: شبیه سازی مولکولی; Molecular simulation; Transferable force field; Phase equilibria; Mixtures; PCP-SAFT;
The atomistic simulation study of Ag/MgO interface tension fracture
Keywords: شبیه سازی مولکولی; Interface fracture; Stress; Displacement; Molecular simulation;
Understanding the structural evolution under the oscillatory shear field to determine the viscoelastic behavior of nanorod filled polymer nanocomposites
Keywords: شبیه سازی مولکولی; Polymer nanocomposite; Nanorod network; Viscoelastic behavior; Molecular simulation;
Molecular modeling on transportation of CO2 in montmorillonite: Diffusion and permeation
Keywords: شبیه سازی مولکولی; Underground storage of CO2; Fick diffusion; Clay mineral; Permeability; Molecular simulation;
Effect of Al3+ on crystal morphology and size of calcium sulfate hemihydrate: Experimental and molecular dynamics simulation study
Keywords: شبیه سازی مولکولی; Aluminum ion; Hydrothermal synthesis; Calcium sulfate hemihydrate; Molecular simulation;
The effect of bioadhesive on the interfacial compatibility and pervaporation performance of composite membranes by MD and GCMC simulation
Keywords: شبیه سازی مولکولی; Composite membrane; Molecular simulation; Interfacial compatibility; Bioadhesive;
GCMC simulations on the adsorption mechanisms of CH4 and CO2 in K-illite and their implications for shale gas exploration and development
Keywords: شبیه سازی مولکولی; Shale gas; Illite; Adsorption mechanisms; GCMC; Molecular simulation;
CO2 solubility in small carboxylic acids: Monte Carlo simulations and PC-SAFT modeling
Keywords: شبیه سازی مولکولی; Molecular simulation; PC-SAFT; CO2 solubility;
Effect of water on methane adsorption on the kaolinite (0â¯0â¯1) surface based on molecular simulations
Keywords: شبیه سازی مولکولی; Methane adsorption; Kaolinite; Water; Molecular simulation;
Design and synthesis of novel Brønsted-Lewis acidic ionic liquid and its application in biodiesel production from soapberry oil
Keywords: شبیه سازی مولکولی; Biodiesel; Soapberry oil; Brønsted-Lewis acidic IL; Molecular simulation; Transesterification;
Initiation of heterogeneous Schrock-type Mo and W oxide metathesis catalysts: A quantum thermochemical study
Keywords: شبیه سازی مولکولی; Thermochemistry; Initiation; Mechanism; DFT; Tungsten; Molybdenum; Metathesis; Olefin; Ethylene; Propylene; Activation; Heterogeneous catalyst; Computational chemistry; Silica; Thermodynamics; Carbene; Schrock; Alkylidene; Molecular simulation;
Tetrahydroquinoline and tetrahydroisoquinoline derivatives as potential selective PDE4B inhibitors
Keywords: شبیه سازی مولکولی; Synthesis; Tetrahydroquinoline; Tetrahydroisoquinoline; PDE4B inhibitor; Molecular simulation;
Synthesis and bioactivity of 3,5-dimethylpyrazole derivatives as potential PDE4 inhibitors
Keywords: شبیه سازی مولکولی; 3,5-Dimethylpyrazole derivatives; Synthesis; PDE4 inhibitor; SAR; Molecular simulation;
Guaiacol and its mixtures: New data and predictive models part 1: Phase equilibrium
Keywords: شبیه سازی مولکولی; Phase equilibria; Guaiacol; GC-PPC-SAFT; Molecular simulation;
The influence of the pore size in MetalâOrganic Frameworks in adsorption and separation of hydrogen sulphide: A molecular simulation study
Keywords: شبیه سازی مولکولی; Adsorption; MOFs; H2S; Acid gases; Molecular simulation; Separation;
Vertically aligned double wall carbon nanotube arrays adsorbent for pure and mixture adsorption of H2S, ethylbenzene and carbon monoxide, grand canonical Monte Carlo simulation
Keywords: شبیه سازی مولکولی; Carbon nanotube; Hydrogen sulfide; Ethylbenzene; Carbon monoxide; Molecular simulation; Adsorption;
Membrane plasticity facilitates recognition of the inhibitor oligomycin by the mitochondrial ATP synthase rotor
Keywords: شبیه سازی مولکولی; Multi-drug resistance; Respiratory chain; Membrane bioenergetics; Membrane plasticity; Molecular simulation;
Prediction of the monocomponent adsorption of H2S and mixtures with CO2 and CH4 on activated carbons
Keywords: شبیه سازی مولکولی; Adsorption; Carbon; Molecular simulation; H2S; CO2; Characterization;
Cosolvent effect on physical properties of 1,3-dimethyl imidazolium dimethyl phosphate and some theoretical insights on cellulose dissolution
Keywords: شبیه سازی مولکولی; Ionic liquids; Cellulose dissolution; Molecular simulation; Volumetric properties; Transport properties;
Insights into gliadin supramolecular organization at digestive pH 3.0
Keywords: شبیه سازی مولکولی; Gliadin; Oligomers; SAXS; Molecular simulation; Celiac disease; Gluten-related disorders;
Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations
Keywords: شبیه سازی مولکولی; Molecular simulation; Fragment molecular orbital; Vitamin D receptor; Inhibitor; Protein ligand interactions;
Molecular dynamics and experimental characterization of [BMIM][BF4] and [BMIM][PF6] with ether cosolvent binary mixtures
Keywords: شبیه سازی مولکولی; Alkylimidazolium ionic liquids; Mixtures; Ether; Molecular simulation; Thermophysics;
Prediction of CO2-induced plasticization pressure in polyimides via atomistic simulations
Keywords: شبیه سازی مولکولی; 6FDA; 4,4-hexafluoro isopropylidene diphthalicanhydride; BTDA; 3,3,4,4-benzophenone tetracarboxyclic dianhydride; DABA; 3,5-diamino benzoic acid; DAM; 2,4,6-trimethyl-m-phenylene diamine; DAPI; 5(6)- amino-1-(4 -aminophenyl-1,3-trimethylindane); mPDA; 1,3
Molecular simulation of methane adsorption on type II kerogen with the impact of water content
Keywords: شبیه سازی مولکولی; Molecular simulation; Methane adsorption; Kerogen; Moisture content; Shale gas;
Insights into the binding mechanism of BODIPY-based photosensitizers to human serum albumin: A combined experimental and computational study
Keywords: شبیه سازی مولکولی; Photodynamic therapy; BODIPY; Human serum albumin; Interaction; Molecular simulation; Spectroscopy;
Functionality of ovalbumin during Chinese steamed bread-making processing
Keywords: شبیه سازی مولکولی; Dichlormethane (PubChem CID: 6344); Ethanol (PubChem CID: 702); Sodium dodecyl sulfate (PubChem CID: 3423265); Dithiothreitol (PubChem CID: 446094); Tris (PubChem CID: 6503); Glycerol (PubChem CID: 753); Bromophenol blue (PubChem CID: 8272); Ovalbumin; Ch
Effects of β-subunit on gating of a potassium ion channel: Molecular simulations of cardiac IKs activation
Keywords: شبیه سازی مولکولی; Protein dynamics; Ion channels; Molecular simulation; Protein structure-function; Cardiac action potential;
An atomistic insight on CO2 plasticization resistance of thermally rearranged 6FDA-bisAPAF
Keywords: شبیه سازی مولکولی; Molecular simulation; Polyimide; Thermally rearranged (TR) polymers; Sorption; Plasticization; Membrane-based gas separation;
Molecular simulation and experimental validation of resorcinol adsorption on Ordered Mesoporous Carbon (OMC)
Keywords: شبیه سازی مولکولی; Ordered mesoporous carbon; Rhombic OMC model; Molecular simulation; Adsorption; Validation;
A novel small molecule displays two different binding modes during inhibiting H1N1 influenza A virus neuraminidases
Keywords: شبیه سازی مولکولی; H1N1 influenza A viruses; Neuraminidase; 150-Loop; Molecular simulation;