دانلود مقالات ISI درباره گاف + ترجمه فارسی

پیوند هالوژن در چارچوب میدان های نیروی کلاسیک: مورد کلر

Halogen bonding in the framework of classical force fields: The case of chlorine

Keywords: گاف; 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

دانلود رایگان متن کامل مقاله ISI 26 صفحه سال انتشار : 2018 سفارش ترجمه

نگاهی به مکانیسم عمل و انتخابی مهار کننده های برگشت پذیر کاسپاز 3 از طریق مطالعات سیلیکا

Insight into the mechanism of action and selectivity of caspase-3 reversible inhibitors through in silico studies

Keywords: گاف; Alzheimer's disease; Caspase-3 inhibitors; Molecular docking; MD simulations; Rational drug design; AD; Alzheimer's disease; Aβ; amyloid-β; ESP; electrostatic potential; GAFF; General Amber Force Field; GSAP; gamma secretase activating protein; MD; mole

دانلود رایگان متن کامل مقاله ISI 38 صفحه سال انتشار : 2017 سفارش ترجمه

مطالعه ساختاری و محاسباتی بر ترکیبات مهار کننده برای فعالیت اندونوکلئاز ویروس آنفلوانزا پلی مراز

Structural and computational study on inhibitory compounds for endonuclease activity of influenza virus polymerase

Keywords: گاف; PAN; polymerase acidic protein N-terminal domain; MD; molecular dynamics; MM/GBSA; molecular mechanics/generalized Born surface area; H5N1; hemagglutinin type 5 and neuraminidase type; M2 protein; matrix protein 2; HIV; human immunodeficiency virus; SBDD;

دانلود رایگان متن کامل مقاله ISI 32 صفحه سال انتشار : 2015 سفارش ترجمه

خواص نوری رنگدانه های شراب: دستورالعمل های نظری با دیدگاه های روش شناختی جدید

Optical properties of wine pigments: theoretical guidelines with new methodological perspectives

Keywords: گاف; 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

دانلود رایگان متن کامل مقاله ISI 38 صفحه سال انتشار : 2015 سفارش ترجمه

Effect of isopropyl-substituent introduction into tetraethylenepentamine-based solid sorbents for CO2 capture

Keywords: گاف; CCS; CO2 capture and storage; PEI; polyethyleneimine; TEPA; tetraethylenepentamine; SA-VSA; steam-aided vacuum swing adsorption; IP-TEPA; N-(isopropyl) tetraethylenepentamine; MSU-F; mesocellular silica foam; DFT; density fictional theory; MD; molecular d

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2018 سفارش ترجمه

Molecular insight into mutation-induced conformational change in metastasic bowel cancer BRAF kinase domain and its implications for selective inhibitor design

Keywords: گاف; DFG-in; Asp-Phe-Gly-in; DFG-out; Asp-Phe-Gly-out; GAFF; general AMBER force field; HF; Hartree-Fock; MD; molecular dynamics; MM/GBSA; molecular mechanics/generalized Born surface area; PDB; protein data bank; PME; particle mesh Ewald; MBC; metastasic bowe

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2018 سفارش ترجمه

Absorption-energy calculations of chlorophyll a and b with an explicit solvent model

Keywords: گاف; 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

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2018 سفارش ترجمه

Synthesis and biological evaluation of a library of hybrid derivatives as inhibitors of influenza virus PA-PB1 interaction

Keywords: گاف; Anti-Influenza; PA-PB1; RdRp; Amino acid coupling; SPPS; Diphenyl-pyridine; AcOEt; Ethyl acetate; CC50; Half maximal cytotoxic concentration; cRNA; complementar RNA; DCM; dichloromethane; DDQ; 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone; DIPEA; N,N-Diisopro

دانلود رایگان متن کامل مقاله ISI 36 صفحه سال انتشار : 2018 سفارش ترجمه

Microfluidic-based G-quadruplex ligand displacement assay for alkaloid anticancer drug screening

Keywords: گاف; G4; G-quadruplex; CD; circular dichroism; CL; chemiluminescence; MD; molecular dynamics; SAU; sanguinarine; BER; berberine; CHE; chelerythrine; MAT; matrine; LIG; ligustrazine; PMT; photomultiplier tube; PME; Particle mesh Ewald method; GAFF; general AMBE

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2017 سفارش ترجمه

A docking model of dapsone bound to HLA-B*13:01 explains the risk of dapsone hypersensitivity syndrome

Keywords: گاف; Dapsone; 4,4′-diaminodiphenylsulfone; DHS; dapsone hypersensitivity syndrome; HLA; human leukocyte antigen; 3D; three-dimensional; MD; molecular dynamics; MM-PBSA; molecular mechanics Poisson-Boltzman surface area; TEN; toxic epidermal necrolysis; SJS;

دانلود رایگان متن کامل مقاله ISI 38 صفحه سال انتشار : 2017 سفارش ترجمه

A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

Keywords: گاف; 1-NP; 1-naphthol; APBS; adaptive Poisson-Boltzmann solver; DBI; Davies-Bouldin index; DMSO; dimethylsulfoxide; EC; extracellular buffer; GAFF; generalized amber force field; hERG; human ether-á-go-go-related K+ ion channel; IC; intracellular buffer;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2014 سفارش ترجمه

Verbal learning contributes to cognitive insight in schizophrenia independently of affective and psychotic symptoms

Keywords: گاف; BCIS; Beck Cognitive Insight Scale; D-KEFS; Delis Kaplan Executive Functioning Scale; DSM-IV; Diagnostic and Statistical Manual of Mental Disorders,4th edition; GAFf; Global Assessment of Functioning function; GAFs; Global Assessment of Functioning sympto

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2011 سفارش ترجمه

Intramolecular hydrogen bonding in articaine can be related to superior bone tissue penetration: A molecular dynamics study

Keywords: گاف; CM; center of mass; DMPC; dimyristoyl-phosphatidylcholine; GAFF; general amber force field; IANB; inferior alveolar nerve block; LA; local anesthetic; MD; molecular dynamics; NMR; nuclear magnetic resonance; NPT; constant number of particles (N), pressure

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2011 سفارش ترجمه