Keywords: مکانیک مولکولی; BNNT; Boron Nitride Nanotube; Force field; Molecular mechanics; Bond potential energy; Piezoelectric beam;
مقالات ISI مکانیک مولکولی (ترجمه نشده)
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Keywords: مکانیک مولکولی; Ionic complementary peptides; EAK16; Electrostatic interaction; Molecular mechanics; Molecular dynamics; Nanofibers; Electrically charged surfaces;
Keywords: مکانیک مولکولی; 2D nanomaterial; Molecular mechanics; Stability; Critical load; Mode shape;
Keywords: مکانیک مولکولی; Carbon nanotube; Finite element; Membrane locking; Molecular mechanics; Nonlinear response; Multiscale modelling;
Keywords: مکانیک مولکولی; Alkyl chain; Retention times; Molecular mechanics; Van der waals interactions;
Keywords: مکانیک مولکولی; Wastewater; Phenol; Carbon nanotubes; Quantum mechanics modeling; Molecular mechanics;
Keywords: مکانیک مولکولی; Graphene; Molecular mechanics; Molecular structural mechanics; Mechanical moduli; 74K20; 74E15;
Keywords: مکانیک مولکولی; AA10; auxiliary activity family 10, cellulose- and/or chitin-active bacterial PMO; AA11; auxiliary activity family 11, chitin-active fungal PMO; AA13; auxiliary activity family 13, starch-active fungal PMO; AA9; Auxiliary activity family 9, cellulose-acti
Keywords: مکانیک مولکولی; QM/MM; quantum mechanics/molecular mechanics; XB; halogen bonding; X; halogen; D; donor group; A; acceptor group; ESP; electrostatic potential; HB; hydrogen bonding; PDB; protein data bank; DFT; density functional theory; RESP; restrained electrostatic po
Keywords: مکانیک مولکولی; Molecular modelling; Molecular mechanics; α-1,6-d-glucose polymer; Helix;
Keywords: مکانیک مولکولی; Multiscale modelling; Molecular mechanics; Membrane locking; Nonlinear response; Finite element method; Carbon nanotubes; Graphene sheets;
Keywords: مکانیک مولکولی; Nitronyl nitroxide; In silico drug design; Molecular force field; Atomic charge; Molecular mechanics;
Keywords: مکانیک مولکولی; Volatile organic compounds (VOCs); Ozonation; Molecular mechanics; Formaldehyde; Sabina-ketone;
Keywords: مکانیک مولکولی; Cement; DFT; Molecular mechanics; Phonon DOS; Thermodynamic properties;
Keywords: مکانیک مولکولی; UV/NIR-shielding; Polymers; Molecular mechanics; Linear scaling DFT; Transfer matrix method; Differential evolution;
Keywords: مکانیک مولکولی; Nonconvex optimization; Molecular mechanics; Multigrid; Linear scaling; Efficiency;
Keywords: مکانیک مولکولی; Nanomaterial; Thermomechanical; Molecular mechanics; Buckling; Stability; Critical load;
Keywords: مکانیک مولکولی; Zinc metalloproteinases; M4 family; Bacterial virulence factors; Matrix metalloproteinases; Enzyme selective inhibition; Molecular simulation; Protein-ligand docking; Fragment molecular orbital; Molecular mechanics; Protein-ligand interactions;
Keywords: مکانیک مولکولی; DTNB; 5,5â²-dithiobis(2-nitrobenzoate); DTPA; diethylenetriaminepentaacetic acid; FTIR; Fourier transform infrared spectroscopy; HB; hydrogen bond/bonding; HSA; human serum albumin; HSA-SH; thiol of human serum albumin; HSA-Sâ; thiolate of human se
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: مکانیک مولکولی; ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: مکانیک مولکولی; Mechanics of carbon bond; Mechanics of nanostuctures; Hyperboloid model; Structural model; Molecular mechanics
Keywords: مکانیک مولکولی; Joint kinematics; Tissue mechanics; Cell mechanics; Molecular mechanics; Mechanotransduction; AFM-Nanoindentation;
Keywords: مکانیک مولکولی; Single walled carbon nanocone; Molecular mechanics; Fluid-solid interaction; Dynamic instability;
Keywords: مکانیک مولکولی; Hetero-junction carbon nanotubes; Vibrational behavior; Molecular mechanics; Finite element method;
Keywords: مکانیک مولکولی; Graphene; Molecular mechanics; Multiscale; Finite element analysis;
Keywords: مکانیک مولکولی; Graphene; 2D materials; Membrane mechanics; Adhesion; Molecular mechanics;
Keywords: مکانیک مولکولی; Electronegativity equalization; Hirshfeld-I; Dipole moment; Infrared spectroscopy; Dipole derivatives; Molecular mechanics
Keywords: مکانیک مولکولی; Density functional theory; Molecular mechanics; Biomass conversion; Ab initio molecular dynamics; Pyrolysis; Solvent effects;
Keywords: مکانیک مولکولی; Carbon nanotubes; Molecular Mechanics; Honeycomb structures; Energy methods; Nonlinear; Buckling strain;
Keywords: مکانیک مولکولی; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: مکانیک مولکولی; Task specific ionic liquids; Solubility; Anions; Quantum chemistry; First principles method; Molecular mechanics;
Keywords: مکانیک مولکولی; Сaffeine; Adenosine; Adenosine receptors; Complex formation; Molecular mechanics; Ab initio calculations;
Keywords: مکانیک مولکولی; Carbon nanotube; Nonlocal Flugge shell model; Molecular mechanics; Density functional theory; Molecular dynamics
Keywords: مکانیک مولکولی; Graphene; Molecular mechanics; Crack propagation; Fracture; Finite element;
Keywords: مکانیک مولکولی; Carbon nanospring; Single-walled carbon nanotube; Molecular mechanics
Keywords: مکانیک مولکولی; Molecular mechanics; Force fields; Scanning Tunneling Microscopy; Methionine; Graphene; Amino acid;
Keywords: مکانیک مولکولی; Carbon nanotubes; Young's modulus; Shear modulus; Poisson's ratio; Covalent functionalization; Molecular mechanics;
Keywords: مکانیک مولکولی; Single layer graphene sheet; Young's modulus; Shear modulus; Covalent functionalization; Molecular mechanics;
Keywords: مکانیک مولکولی; Molecular mechanics; Density functional theory; Single-walled zinc sulfide nanotubes; Vibrational behavior; Stability characteristics
Keywords: مکانیک مولکولی; Concurrent multiscale methods; Atomic-to-continuum coupling methods; Molecular mechanics; Irving–Kirkwood–Noll procedure; Finite elements; Large strain
Keywords: مکانیک مولکولی; Carbon nanotubes; Coarse-grained potentials; Molecular mechanics; Carbon nanotube bundles; Carbon nanotube buckypaper;
Keywords: مکانیک مولکولی; 0D; zero-dimensional; 1D; one-dimensional; 2D; two-dimensional; AC; alternating current; aCGNTs; aligned catalytically grown nanotubes; AFM; atomic force microscope; AGNTs; arc-grown nanotubes; APTS; 3-aminopropyltriethoxysilane; n; Avrami exponent; CNFs;
Keywords: مکانیک مولکولی; Porphyrins; Single-walled carbon nanotubes; Hybrid nanomaterials; Spectroscopic characterization; Microscopic characterization; Molecular mechanics;
Keywords: مکانیک مولکولی; CP-MAS; cross polarization magic angle spinning; DD-MAS; dipolar decoupling magic angle spinning; CSA; chemical shift anisotropy; DARR; 13C-13C correlation spectra with dipolar assisted rotational resonance; WISE; 1H-13C wideline separation; HETCOR; h
Critical role of tetrasilanolphenyl-POSS moieties in competing mechanism of rigid cages and soft segments and its effect on the glass transition temperature of epoxy hybrids
Keywords: مکانیک مولکولی; POSS; Epoxy; Molecular mechanics; Molecular dynamics;
Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field
Keywords: مکانیک مولکولی; CHARMM; MD simulations; Carbohydrates; Monosaccharides; Molecular mechanics;
Absorption-energy calculations of chlorophyll a and b with an explicit solvent model
Keywords: مکانیک مولکولی; Chl; chlorophyll; LHC; light harvesting complex; FMO; Fenna Matthews-Olson; QM; quantum mechanics; MM; molecular mechanics; DFT; density functional theory; TD-DFT; time-dependent density functional theory; HF; Hartree Fock; GAFF; generalized Amber force f
A Computational workflow for the identification of the potent inhibitor of type II secretion system traffic ATPase of Pseudomonas aeruginosa
Keywords: مکانیک مولکولی; kj/mol; kilojoule per mol; MD; molecular dynamics; MM; molecular mechanics; MM-GBSA; molecular mechanics - generalized born and surface area; OPLS; optimized potential for liquid simulations; GBSA; generalized-born surface area; PME; particle mesh ewa
Sterically induced distortions of nickel(II) porphyrins - Comprehensive investigation by DFT calculations and resonance Raman spectroscopy
Keywords: مکانیک مولکولی; Porphyrins; Resonance Raman; Conformational analysis; Density functional theory; Molecular mechanics; Out-of-plane distortions;
Diarylcyclopropane hydroxamic acid inhibitors of histone deacetylase 4 designed by combinatorial approach and QM/MM calculations
Keywords: مکانیک مولکولی; Huntington's disease; Histone deacetylases; Inhibitors of HDAC4; Computer-assisted drug design; QM/MM approach; B3LYP; hybrid gradient-corrected exchange-correlation functional of electron density; CADD; computer-assisted drug design; DCHA; trans-(2R,3R)-