دانلود مقالات ISI درباره انرژی آزاد اتصال + ترجمه فارسی

Binding and discerning interactions of PTP1B allosteric inhibitors: Novel insights from molecular dynamics simulations

Keywords: انرژی آزاد اتصال; Molecular modeling; Allosteric inhibition; Binding free energy; B-factor; Per-residue energy decomposition; Hydrogen bond

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2013 سفارش ترجمه

Molecular basis of the initial platelet adhesion in arterial thrombosis: Molecular dynamics simulations

Keywords: انرژی آزاد اتصال; VWF A1 domain; GPIbα; Electrostatic interactions; Hydrophobic interactions; Binding free energy

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2012 سفارش ترجمه

Molecular dynamics and free energy studies on the carboxypeptidases complexed with peptide/small molecular inhibitor: Mechanism for drug resistance

Keywords: انرژی آزاد اتصال; Metallocarboxypeptidases; Drug resistance; Potato carboxypeptidase inhibitor; Molecular dynamics simulations; Binding free energy

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2012 سفارش ترجمه

Structural investigation into the inhibitory mechanisms of indomethacin and its analogues towards human glyoxalase I

Keywords: انرژی آزاد اتصال; Human glyoxalase I; Indomethacin; Inhibitory mechanism; Kinetic analysis; Binding free energy; Molecular modeling

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

Prediction of protein interaction hot spots using rough set-based multiple criteria linear programming

Keywords: انرژی آزاد اتصال; Binding free energy; Alanine mutation; Residue's features; Combined model; Predictive performance;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2011 سفارش ترجمه

Effect of CpG methylation on DNA binding protein: Molecular dynamics simulations of the homeodomain PITX2 bound to the methylated DNA

Keywords: انرژی آزاد اتصال; CpG methylation; DNA-binding PITX2; Molecular dynamics simulation; MM_GBSA; Binding free energy;

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

Insight into mechanism of small molecule inhibitors of the MDM2–p53 interaction: Molecular dynamics simulation and free energy analysis

Keywords: انرژی آزاد اتصال; MDM2–p53 interaction; Cross-correlation analysis; Molecular dynamics simulation; Binding free energy; Hydrophobic interaction

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

Voltammetric and spectroscopic investigations of 4-nitrophenylferrocene interacting with DNA

Keywords: انرژی آزاد اتصال; 4-Nitrophenylferrocene (NFC); DNA; Binding constant; Diffusion coefficient; Binding site size; Binding free energy

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2010 سفارش ترجمه

NMR spectroscopy and computational analysis of interaction between Serratia marcescens chitinase B and a dipeptide derived from natural-product cyclopentapeptide chitinase inhibitor argifin

Keywords: انرژی آزاد اتصال; UHBHXSDKGLPPGO-HTDHLNIYSA-M; NXHZAKRRBAPHDQ-HOTGVXAUSA-N; GlcNAc; N-acetyl-d-glucosamine; MD; molecular dynamics; MM-PBSA; molecular mechanics Poisson-Boltzmann surface area; TRNOE; transferred nuclear Overhauser effect; Binding free energy; Chitinase;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2010 سفارش ترجمه

Computer-aided rational molecular design of argifin-derivatives with increased inhibitory activity against chitinase B from Serratia marcescens

Keywords: انرژی آزاد اتصال; In silico drug design; Molecular dynamics; Docking; Binding free energy

دانلود رایگان متن کامل مقاله ISI 4 صفحه سال انتشار : 2009 سفارش ترجمه

Molecular modelling of subtypes (α2A, α2B and α2C) of α2-adrenoceptors: A comparative study

Keywords: انرژی آزاد اتصال; α2-Adrenoceptor; Subtype selectivity; Homology modelling; Docking; Binding free energy; AutoDock

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

Estimation of relative binding free energy based on a free energy variational principle for quantitative structure activity relationship analyses

Keywords: انرژی آزاد اتصال; Binding free energy; Protein ligand binding; Free energy variational principle; Dihydrofolate reductase; Trimethoprim derivatives;

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

Molecular dynamics simulation and free energy calculations of symmetric fluoro-substituted diol-based HIV-1 protease inhibitors

Keywords: انرژی آزاد اتصال; Molecular dynamics simulation; Binding free energy; HIV-1 protease; MM-PB/SA method; Fluoro-substitution;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2009 سفارش ترجمه

Molecular modeling of human acidic mammalian chitinase in complex with the natural-product cyclopentapeptide chitinase inhibitor argifin

Keywords: انرژی آزاد اتصال; In silico drug design; Docking; Molecular dynamics; Binding free energy

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2009 سفارش ترجمه

Homology modeling of human Transketolase: Description of critical sites useful for drug design and study of the cofactor binding mode

Keywords: انرژی آزاد اتصال; Transketolase; Homology modeling; Molecular dynamics; Binding free energy; Drug design

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2009 سفارش ترجمه

Computational analysis of the binding affinities of the natural-product cyclopentapeptides argifin and argadin to chitinase B from Serratia marcescens

Keywords: انرژی آزاد اتصال; Binding free energy; Drug design; Molecular dynamics; MM-PBSA

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2008 سفارش ترجمه

Tet Repressor Induction by Tetracycline: A Molecular Dynamics, Continuum Electrostatics, and Crystallographic Study

Keywords: انرژی آزاد اتصال; TetR, Tet repressor; Tc, tetracycline; DBD, DNA-binding domain; MD, molecular dynamics; anTc, anhydrotetracyclineprotein; allostery; computer simulation; binding free energy; gene regulation

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2008 سفارش ترجمه

Computational study of bindings of olive leaf extract (OLE) to HIV-1 fusion protein gp41

Keywords: انرژی آزاد اتصال; HIV-1 entry inhibition; Olive leaf extract (OLE); Oleuropein; Hydroxytyrosol; Binding modes; Gp41; Binding free energy; PBSA

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2007 سفارش ترجمه

Identification of the bioactive conformation for mucin epitope peptides

Keywords: انرژی آزاد اتصال; Conformational flexibility; Binding free energy; Molecular dynamics; Conformational search; Drug design; Bioactive structures; Rational library design;

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2007 سفارش ترجمه

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

Keywords: انرژی آزاد اتصال; 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

Investigating interactions between HIV-1 gp41 and inhibitors by molecular dynamics simulation and MM-PBSA/GBSA calculations

Keywords: انرژی آزاد اتصال; Molecular dynamics simulation; MM-PBSA; Binding free energy; Gp41; Fusion inhibitors;

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2006 سفارش ترجمه

Multiple target screening method for robust and accurate in silico ligand screening

Keywords: انرژی آزاد اتصال; Receptor-ligand docking; Flexible docking; Docking score; Binding free energy; Scoring system; Database enrichment

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2006 سفارش ترجمه