Keywords: پویایی مولکولی; Porous membrane; Density functional theory; Molecular dynamic; Gas separation;
مقالات ISI پویایی مولکولی (ترجمه نشده)
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Keywords: پویایی مولکولی; Ab; antibody; Ab*; labeled antibody; ACE; affinity capillary electrophoresis; AFP; alpha-fetoprotein; Ag; antigen; ALP; alkaline phosphatase; AuNPs; gold nanoparticles; AuNRs; functionalized gold nanorods; BA MNPs; boronate affinity magnetic nanoparticles
Keywords: پویایی مولکولی; Sciatic nerve crush; Curcumin; Oxidative stress; Myelin; ARE; Antioxidant responsive element; APL; Area per lipid; BW; Beam walking; CMAP; Compound muscle action potential; GST-P; Glutathione S-transferase P; HES; Haematoxylin-eosin-safran; HO-1; Heme-oxy
Keywords: پویایی مولکولی; Imogolite; Allophane; Crystal polymorph; Molecular dynamic;
Keywords: پویایی مولکولی; High pressure; Pressure-dependent embedded-atom-method potentials; Molecular dynamic; Melting properties; Tungsten;
Keywords: پویایی مولکولی; Crimean Congo virus; Docking; Molecular dynamic; Doxycycline; Minocycline; FDA-approved drugs;
Keywords: پویایی مولکولی; FBPase; fructose-1,6-bisphosphatase; FBP; d-fructose-1,6-bisphosphate; F6P; d-fructose-6-phosphate; Pi; orthophosphate; QM/MM; quantum mechanical/molecular mechanical; HB; hydrogen bond; MD; molecular dynamic; RS; reactant structure; TS; transition state;
Keywords: پویایی مولکولی; GSDHN; 3-glutathionyl-1,4-dihydroxynonane; GSHNE; 3-glutathionyl-4-hydroxynonal; GSHNA-lactone; 3-glutathionyl-4-hydroxynonanoic-δ-lactone; HHE; 4-hydroxy-2-hexenal; HNE; 4-hydroxy-2-nonenal; ONE; 4-oxo-trans-2-nonenal; 9,10-PQ; 9,10-phenanthrenquinone;
Keywords: پویایی مولکولی; Corrosion inhibitor; Molecular dynamic; Seawater; Streptomycin; Tafel polarization; Tetracycline;
Keywords: پویایی مولکولی; cbEGF-like module; calcium-binding epidermal growth factor-like module; LTBP; latent TGF-β binding protein; LAP; latency associated protein; LOX; lysyl oxidase; LOXL; lysyl oxidase like protein; pp; propeptide; MD; Molecular Dynamic; rF11; the N-terminal
Keywords: پویایی مولکولی; Phthalonitrile; Heat-resistance; Low-melting thermosets; Molecular dynamic; Glass-transition; Mechanical properties;
Keywords: پویایی مولکولی; Multi-scale modeling; Molecular dynamic; First-principles calculations; Clusters of point defects; III–V semiconductors; Defects in crystals
Keywords: پویایی مولکولی; Entropy generation; Nanoparticle suspension; Molecular dynamic;
Keywords: پویایی مولکولی; Nanoimprint; Metallic glasses; Molecular dynamic; Structural evolutions
Keywords: پویایی مولکولی; Labaditin; Cyclic peptide; Circular dichroism; Fluorescence; Molecular dynamic
Keywords: پویایی مولکولی; cuCES, chicken uropygial carboxylesterase; hCES1, human carboxylesterase 1; MD, molecular dynamics; RMSF, root-mean-square fluctuationChicken uropygial carboxylesterase; Nucleotide sequencing; 3D structure modeling; Thermostability; Molecular dynamic; Doc
Keywords: پویایی مولکولی; X-ray and neutron scattering; Local order; H-bonding, ab initio; Molecular dynamic;
Keywords: پویایی مولکولی; AD; Alzheimer's disease; DMPE; 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine; HDPs; host defence peptides; HIV; human immunodeficiency virus; IAPPs; islet amyloid polypeptides; LPS; lipopolysaccharide; MD; molecular dynamic; PE; phosphatidylethanolam
Keywords: پویایی مولکولی; Tungsten sputtering yield; Surface binding energy; Molecular dynamic; Binary collision approximation; Emission angular distribution; Emission energy spectrum;
Keywords: پویایی مولکولی; Intercalation; Exfoliation; Smectite clay; Layered double hydroxide; Poly(oxypropylene) amine; Graphene; AEC; anionic exchange capacity; AFM; atomic force microscope; AMP; adenosine 5â²-monophosphate; ATRP; atomic transfer radical polymerization; BMIMCl;
Keywords: پویایی 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: پویایی مولکولی; JTLGJFBDQUBICH-UHFFFAOYSA-N; FEBATDALCUAQCM-UHFFFAOYSA-N; KZASLSLPFQAZRC-UHFFFAOYSA-N; APTXIDCPFDQWLD-UHFFFAOYSA-N; ZPMMPPBRCTWMHF-UHFFFAOYSA-N; LYXYENKXUDZGBB-UHFFFAOYSA-N; JKJRTNOOSNWMJV-UHFFFAOYSA-N; REFAZYLZAXUBGI-UHFFFAOYSA-N; RONHWZKWQSMGNP-UHFFFAOY
On the understanding of the adsorption of Fenugreek gum on mild steel in an acidic medium: Insights from experimental and computational studies
Keywords: پویایی مولکولی; Mild steel; Corrosion inhibition; HCl; Fenugreek gum; XPS; Molecular dynamic;
Introduction of an extra tryptophan fluorophore by cataract-associating mutations destabilizes βB2-crystallin and promotes aggregation
Keywords: پویایی مولکولی; βB2-crystallin; Congenital hereditary cataract; Protein aggregation; Protein folding; Trp fluorophore; UV damage; ANS; 1-anilinonaphtalene-8-sulfonate; CD; circular dichroism; DTT; dithiothreitol; Emax; maximum emission wavelength of fluorescence; IPTG;
Pyrroloquinoline scaffold-based 5-HT6R ligands: Synthesis, quantum chemical and molecular dynamic studies, and influence of nitrogen atom position in the scaffold on affinity
Keywords: پویایی مولکولی; 1H-Pyrrolo[2,3-f]quinoline; 1H-Pyrrolo[3,2-h]quinoline; 5-HT6 receptor; Arylsulfonyl-pyrroloquinoline derivatives; Quantum chemical calculations; Molecular dynamic; Halogen bonding; Hydrogen bonding;
Enantioseparation of fluorinated 3-arylthio-4,4'-bipyridines: Insights into chalcogen and Ï-hole bonds in high-performance liquid chromatography
Keywords: پویایی مولکولی; Bipyridines; Chalcogen bond; Electrostatic potential surfaces; Molecular dynamic; Polysaccharide-based chiral stationary phases; Source function;
Microscopic origin of black spot defect swelling in single crystal 3C-SiC
Keywords: پویایی مولکولی; Silicon carbide; Irradiation swelling; Black spot defect; Molecular dynamic;
The coupled atomistic/discrete-dislocation method in 3d. Part III: Dynamics of hybrid dislocations
Keywords: پویایی مولکولی; CADD-3d; CADD; Multiscale modeling; Hybrid dislocation; Molecular dynamic; Discrete dislocation dynamics;
Static analysis of functionally graded nanocomposite sandwich plates reinforced by defected CNT
Keywords: پویایی مولکولی; Static analysis; Defective carbon nanotube; Mesh-free method; Sandwich plates; Molecular dynamic;
Halogen bond in high-performance liquid chromatography enantioseparations: Description, features and modelling
Keywords: پویایی مولکولی; Alcohols; Bipyridines; Electrostatic potential; Halogen bond; Molecular dynamic; Polysaccharide-based chiral stationary phases;
Novel cyclo-peptides inhibit Ebola pseudotyped virus entry by targeting primed GP protein
Keywords: پویایی مولکولی; Ebola virus; Primed GP; Entry inhibitor; Antiviral screening; BLI; Docking; EBOV; Ebola virus; GPcl; primed EBOV glycoprotein; NPC1; Niemann-Pick C1; IC50; 50% inhibitory concentration; BLI; Bio-layer Interferometry; MD; molecular dynamic; MM/GBSA; Molecu
New insight into the allosteric effect of L-tyrosine on mushroom tyrosinase during L-dopa production
Keywords: پویایی مولکولی; LTy; L-tyrosine; MT; mushroom tyrosinase; MePAPh; 4-[(4-Methylphenyl) azo]-phenol; PA; phthalic acid; CA; cinnamic acid; BmT; Bacillus megaterium tyrosinase; MD; Molecular Dynamic; ADT; AutoDock Tools; Substrate inhibition; Regulatory site; Non-specific b
Identification of COX-2 inhibitors via structure-based virtual screening and molecular dynamics simulation
Keywords: پویایی مولکولی; COX-2 inhibitor; Virtual screening; Molecular dynamic; PASS; ADMET;
Computer simulation to investigate proton transport and conductivity in perfluorosulfonate ionomeric membrane
Keywords: پویایی مولکولی; Molecular dynamic; Fuel cell; PEM; Proton transfer;
The role of interface in uniaxial tensile process of nano-scale bilayer Cu/Ni
Keywords: پویایی مولکولی; Molecular dynamic; Nano-scale; Bilayer; Interface; Plastic;
A novel self-assembly Lentinan-tetraphenylethyleneâ composite with strong blueâ fluorescence in water and its properties
Keywords: پویایی مولکولی; Tetraphenylethylene (PubChem CID: 69437); Dimethyl sulfoxide (PubChem CID: 679); 3-[4,5-dimethylthiazol-2-yl]-2, 5-diphenyl tetrazolium bromide (PubChem CID: 64965); Dimethyl sulfoxide-d6 (PubChem CID: 75151); t-LNT; triple helical lentinan; TPE; tetraphe
Genetic variation and co-evolutionary relationship of RNA polymerase complex segments in influenza A viruses
Keywords: پویایی مولکولی; Influenza A virus; RNA polymerase complex; Phylogenetic analysis; Molecular dynamic; Co-evolution relationship;
Advances in nuclear magnetic resonance (NMR) techniques for the investigation of clathrate hydrates
Keywords: پویایی مولکولی; CGC; Critical gas concentration; CT; Computed tomography; DOSY; Diffusion ordered spectroscopy; FOV; Field of View; HBT; Hydrate Based Technology; HP; Hyper polarized; HPDEC; High power decoupling; LMGS; Large molecule guest substance; MAS; Magic Angle Sp
Soluble epoxide hydrolase inhibitory activity of components from Leonurus japonicus
Keywords: پویایی مولکولی; Leonurus japonicus; Labiatae; Soluble epoxide hydrolase; Allosteric site; Molecular dynamic;
F1174V mutation alters the ALK active conformation in response to Crizotinib in NSCLC: Insight from molecular simulations
Keywords: پویایی مولکولی; NSCLC; ALK; Crizotinib; Molecular dynamic; F1174V mutation;
X-ray study and computer simulation of mechanically activated pseudowollastonite structure
Keywords: پویایی مولکولی; Amorphous pseudowollastonite; XRD; Short-range order; Molecular dynamic; Debye's method; Graph theory method;
Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates
Keywords: پویایی مولکولی; Protein arginine deiminases; Transition state; Molecular dynamic; Pharmacophore; Virtual screening;
Guar gum as efficient non-toxic inhibitor of carbon steel corrosion in phosphoric acid medium: Electrochemical, surface, DFT and MD simulations studies
Keywords: پویایی مولکولی; Carbon steel; Phosphoric acid; Corrosion inhibition; Guar gum; Molecular dynamic; DFT;
Interactions between kaolinite AlOH surface and sodium hexametaphosphate
Keywords: پویایی مولکولی; Kaolinite; Sodium hexametaphosphate; Molecular dynamic; DFT; Surface adsorption;
Synthesis, in vitro evaluation, and molecular modeling investigation of benzenesulfonimide peroxisome proliferator-activated receptors α antagonists
Keywords: پویایی مولکولی; PPARs; PPAR antagonist; Transactivation assay; Benzenesulfonimides; CPT1A; Fibrates; Docking; Molecular dynamic
Computational and synthetic approaches for developing Lavendustin B derivatives as allosteric inhibitors of HIV-1 integrase
Keywords: پویایی مولکولی; HIV-1; Integrase; LEDGF/p75; ALLINI; Computational studies; IN-LEDGF/p75 binding; ALLINI; allosteric integrase inhibitor; CCD; catalytic core domain; CTD; C-terminal domain; IBD; IN-binding domain; IN; Integrase; INLAIs; Integrase lens epithelium-derived
In-silico screening for DNA-dependent protein kinase (DNA-PK) inhibitors: Combined homology modeling, docking, molecular dynamic study followed by biological investigation
Keywords: پویایی مولکولی; DNA-PK; Homology modeling; Virtual screening; Molecular dynamic
Toluene promotes lid 2 interfacial activation of cold active solvent tolerant lipase from Pseudomonas fluorescens strain AMS8
Keywords: پویایی مولکولی; Cold-active lipase AMS8; Interfacial activation; Organic solvents; Protein stability; Molecular dynamic; Docking
The defect location effect on thermal conductivity of graphene nanoribbons based on molecular dynamics
Keywords: پویایی مولکولی; Graphene nanoribbons; Defect location; Thermal conductivity; Molecular dynamic
Molecular dynamics study on thermal properties of ThO2 doped with U and Pu in high temperature range
Keywords: پویایی مولکولی; Molecular dynamic; Thorium dioxide; Melting point; Thermal properities