دانلود مقالات ISI درباره MM، مکانیک مولکولی + ترجمه فارسی

Three-dimensional QSAR analysis and design of new 1,2,4-oxadiazole antibacterials

Keywords: MM، مکانیک مولکولی; CoMFA, comparative molecular field analysis; CoMSIA, comparative molecular shape indices analysis; GH, Gasteiger–Hückel; LOO, leave-one-out method; MIC, minimum inhibitory concentration; MM, molecular mechanics; MMFF94, Merck Molecular Force Field 94; PLS

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2016 سفارش ترجمه

Binding mode prediction of aplysiatoxin, a potent agonist of protein kinase C, through molecular simulation and structure–activity study on simplified analogs of the receptor-recognition domain

Keywords: MM، مکانیک مولکولی; ATX, aplysiatoxin; PKC, protein kinase C; DAT, debromoaplysiatoxin; DAG, 1,2-diacyl-sn-glycerol; RD, recognition domain; MM, molecular mechanics; DFT, density functional theory; MD, molecular dynamics; POPS, 1-palmitoyl-2-oleoyl-phosphatidylserine; Kd, di

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2016 سفارش ترجمه

Could MM-GBSA be accurate enough for calculation of absolute protein/ligand binding free energies?

Keywords: MM، مکانیک مولکولی; GB, generalized-Born; MM, molecular mechanics; GBSA, generalized-Born surface area; SGB, surface-area based generalized Born; SGB-NP, SGB with hydrophobic term added to the non-polar surface area term; VSGB-1.0, SGB-NP with a variable dielectric formulati

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

Disease-associated mutations in the coil 2B domain of human lamin A/C affect structural properties that mediate dimerization and intermediate filament formation

Keywords: MM، مکانیک مولکولی; MD, molecular dynamics; MM, molecular mechanics; MMPB/SA, molecular mechanics with Poisson–Boltzmann with hydrophobic solvent accessible surface area; MMGB/SA, molecular mechanics with generalized Born model with hydrophobic solvent accessible surface are

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

Understanding the structural specificity of Tn antigen for its receptor: an NMR solution study

Keywords: MM، مکانیک مولکولی; BSA, bovine serum albumin; COSY, correlation spectroscopy; HSQC, heteronuclear single quantum coherence; KLH, keyhole limpet hemocyanin; MM, molecular mechanics; OSA, ovine serum albumin; ROESY, rotating frame overhauser effect spectroscopy; Tn, GalNAc-α-

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2012 سفارش ترجمه

A theoretical investigation of the functional role of the axial methionine ligand of the CuA site in cytochrome c oxidase

Keywords: MM، مکانیک مولکولی; CcO, cytochrome c oxidase; MD, Molecular dynamics; QM, Quantum mechanics; MM, Molecular mechanics; Cyt c, cytochrome c; MOE, molecular operating environmentTransition metal binding protein; Redox potential; Electron transfer; Electronic structure; Structu

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2011 سفارش ترجمه

Template-based modeling of a psychrophilic lipase: Conformational changes, novel structural features and its application in predicting the enantioselectivity of lipase catalyzed transesterification of secondary alcohols

Keywords: MM، مکانیک مولکولی; BGL, Burkholderia glumae lipase; PAL, Pseudomonas aeruginosa lipases; 3-D, Three-dimensional; TI, Tetrahedral intermediate; MD, Molecular dynamics; MM, Molecular mechanics; eep, Enantiomeric excess of productMolecular modeling; Lipase; Molecular dynamics;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2010 سفارش ترجمه

Disparity in productive binding mode of the slow-reacting enantiomer determines the novel catalytic behavior of Candida antarctica lipase B

Keywords: MM، مکانیک مولکولی; CALB, Candida antarctica lipase B; MM, molecular mechanics; MD, molecular dynamics; TI, tetrahedral intermediate; PBM, productive binding modeCandida antarctica lipase B; Molecular dynamics simulation; Enantioselectivity; Productive binding mode

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2010 سفارش ترجمه

Computational modeling and surface plasmon resonance analyses in the assessment of peptide ligands interacting with fibrin γ(312–324) epitope

Keywords: MM، مکانیک مولکولی; Fibrin; GBSA; SPR (surface plasmon resonance)GBSA, generalized born surface area; SPR, surface plasmon resonance; MM, molecular mechanics; MD, molecular dynamics; SASA, solvent-accessible surface area

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2009 سفارش ترجمه

Molecular modeling and crystal structure of ERK2–hypothemycin complexes

Keywords: MM، مکانیک مولکولی; ERK, extracellular regulated kinase; RAL, resorcylic acid lactone; MM, molecular mechanics; MD, molecular dynamicsHypothemycin; ERK2; Resorcylic acid lactones; Molecular modeling; Crystal structure

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2008 سفارش ترجمه

The molecular interactions of buspirone analogues with the serotonin transporter

Keywords: MM، مکانیک مولکولی; MD, molecular dynamics; MM, molecular mechanics; RESP, restrained electrostatic potentials; SSRI, selective serotonin reuptake inhibitors; TMH, transmembrane helix; SERT, 5-HTT, serotonin transporter; 5-HT, serotonin; ICM, internal coordinate mechanics; R

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2008 سفارش ترجمه

Affinity and Specificity of Protein U1A-RNA Complex Formation Based on an Additive Component Free Energy Model

Keywords: MM، مکانیک مولکولی; SL2, stem-loop 2; RRM, RNA recognition motif; MM, molecular mechanics; PB, Poisson-Boltzman; MD, molecular dynamics; LR, linear response; GB, generalized BornMM-PB(GB)SA; U1A; protein–RNA recognition; molecular dynamics; binding free energy

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2007 سفارش ترجمه

Theoretical study on fulvic acid structure, conformation and aggregation: A molecular modelling approach

Keywords: MM، مکانیک مولکولی; FA, fulvic acid; FTIR, Fourier transform infrared spectroscopy; HS, humic substances; MM, molecular mechanics; OPLS, optimized potentials for liquid simulations; PM3/tm, parameterization model 3/transition metals; QD, Quenched Dynamic; SA, simulated annea

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2006 سفارش ترجمه