Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions
about
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesStapled BH3 peptides against MCL-1: mechanism and design using atomistic simulationsAbsolute free energy of binding of avidin/biotin, revisitedCalculation of the Absolute Free Energy of Binding and Related Entropies with the HSMD-TI Method: The FKBP12-L8 ComplexAn efficient computational method for calculating ligand binding affinitiesdMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide DockingBringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Design of a modified mouse protein with ligand binding properties of its human analog by molecular dynamics simulations: the case of C3 inhibition by compstatinComplete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.Standard binding free energies from computer simulations: What is the best strategy?Elucidating a key component of cancer metastasis: CXCL12 (SDF-1α) binding to CXCR4.Validating computer simulations of enantioselective catalysis; reproducing the large steric and entropic contributions in Candida Antarctica lipase BAccessing a hidden conformation of the maltose binding protein using accelerated molecular dynamicsAmyloid-β peptide structure in aqueous solution varies with fragment size.A computational exploration of the interactions of the green tea polyphenol (-)-Epigallocatechin 3-Gallate with cardiac muscle troponin CChallenges and advances in validating enzyme design proposals: the case of kemp eliminase catalysisComputational approaches for designing potent and selective analogs of peptide toxins as novel therapeutics.HADDOCK(2P2I): a biophysical model for predicting the binding affinity of protein-protein interaction inhibitors.Species specificity of the complement inhibitor compstatin investigated by all-atom molecular dynamics simulationsCurrent progress in Structure-Based Rational Drug Design marks a new mindset in drug discoveryMolecular docking: a powerful approach for structure-based drug discoveryA molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series.Solvent interaction energy calculations on molecular dynamics trajectories: increasing the efficiency using systematic frame selection.Homologous ligands accommodated by discrete conformations of a buried cavity.Predicting flexible loop regions that interact with ligands: the challenge of accurate scoringValidating the vitality strategy for fighting drug resistance.Molecular dynamics in drug design: new generations of compstatin analogs.Locating binding poses in protein-ligand systems using reconnaissance metadynamics.Towards quantitative computer-aided studies of enzymatic enantioselectivity: the case of Candida antarctica lipase A.Free Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.Molecular determinants of binding to the Plasmodium subtilisin-like protease 1.Trastuzumab-Peptide interactions: mechanism and application in structure-based ligand designEffects of hypoxanthine substitution in peptide nucleic acids targeting KRAS2 oncogenic mRNA molecules: theory and experiment.Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.Protonation and pK changes in protein-ligand binding.Biobetters From an Integrated Computational/Experimental Approach.Atomic level rendering of DNA-drug encounter.The control of the discrimination between dNTP and rNTP in DNA and RNA polymerase.New method for calculating the absolute free energy of binding: the effect of a mobile loop on the avidin/biotin complexA Simple PB/LIE Free Energy Function Accurately Predicts the Peptide Binding Specificity of the Tiam1 PDZ Domain
P2860
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P2860
Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions
description
2010 nî lūn-bûn
@nan
2010 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի մայիսին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Absolute binding free energy c ...... of protein-ligand interactions
@ast
Absolute binding free energy c ...... of protein-ligand interactions
@en
type
label
Absolute binding free energy c ...... of protein-ligand interactions
@ast
Absolute binding free energy c ...... of protein-ligand interactions
@en
prefLabel
Absolute binding free energy c ...... of protein-ligand interactions
@ast
Absolute binding free energy c ...... of protein-ligand interactions
@en
P2860
P356
P1433
P1476
Absolute binding free energy c ...... of protein-ligand interactions
@en
P2093
Nidhi Singh
P2860
P304
P356
10.1002/PROT.22687
P407
P577
2010-05-01T00:00:00Z