Ligand binding to protein-binding pockets with wet and dry regions
about
Molecular dynamics and mutational analysis of the catalytic and translocation cycle of RNA polymerase.Structure-based virtual screening for drug discovery: a problem-centric reviewQuantifying the molecular origins of opposite solvent effects on protein-protein interactionsFluoroalkyl and Alkyl Chains Have Similar Hydrophobicities in Binding to the “Hydrophobic Wall” of Carbonic AnhydraseMechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydraseMalachite Green Mediates Homodimerization of Antibody VL Domains to Form a Fluorescent Ternary Complex with Singular Symmetric InterfacesWater makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand bindingProtein–ligand interactions: Probing the energetics of a putative cation–π interactionReplacement of water molecules in a phosphate binding site by furanoside-appended lin-benzoguanine ligands of tRNA-guanine transglycosylase (TGT)Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]urilHydrogen Bond Dynamic Propensity Studies for Protein Binding and Drug DesignBound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motifEffect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Solvent fluctuations in hydrophobic cavity-ligand binding kinetics.Prediction of functionally important residues in globular proteins from unusual central distances of amino acids.Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization.Role of Desolvation in Thermodynamics and Kinetics of Ligand Binding to a Kinase.Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations.On achieving high accuracy and reliability in the calculation of relative protein-ligand binding affinities."Chameleonic" backbone hydrogen bonds in protein binding and as drug targets.Blind prediction of interfacial water positions in CAPRIA self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.Comparison of different ranking methods in protein-ligand binding site prediction.Water mediated ligand functional group cooperativity: the contribution of a methyl group to binding affinity is enhanced by a COO(-) group through changes in the structure and thermodynamics of the hydration waters of ligand-thermolysin complexes.Entropy in molecular recognition by proteins.On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.Systematic improvement of a classical molecular model of waterApproaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.Biomolecular hydration dynamics: a jump model perspective.Molecular recognition in chemical and biological systems.Molecular Shape and the Hydrophobic Effect.Probing water micro-solvation in proteins by water catalysed proton-transfer tautomerism.Stochastic level-set variational implicit-solvent approach to solute-solvent interfacial fluctuations.Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling.Entropy from state probabilities: hydration entropy of cations.Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.Stepwise-resolved thermodynamics of hydrophobic self-assembly.Computational probe of cavitation events in protein systems.Probing the origin of structural stability of single and double stapled p53 peptide analogs bound to MDM2.The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.
P2860
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P2860
Ligand binding to protein-binding pockets with wet and dry regions
description
2011 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունվարին հրատարակված գիտական հոդված
@hy
article publié dans les Procee ...... f the United States of America
@fr
artículu científicu espublizáu en 2011
@ast
im Januar 2011 veröffentlichter wissenschaftlicher Artikel
@de
scientific journal article
@en
vedecký článok (publikovaný 2011/01/25)
@sk
vědecký článek publikovaný v roce 2011
@cs
wetenschappelijk artikel (gepubliceerd op 2011/01/25)
@nl
наукова стаття, опублікована в січні 2011
@uk
name
Ligand binding to protein-binding pockets with wet and dry regions
@ast
Ligand binding to protein-binding pockets with wet and dry regions
@en
Ligand binding to protein-binding pockets with wet and dry regions
@nl
type
label
Ligand binding to protein-binding pockets with wet and dry regions
@ast
Ligand binding to protein-binding pockets with wet and dry regions
@en
Ligand binding to protein-binding pockets with wet and dry regions
@nl
prefLabel
Ligand binding to protein-binding pockets with wet and dry regions
@ast
Ligand binding to protein-binding pockets with wet and dry regions
@en
Ligand binding to protein-binding pockets with wet and dry regions
@nl
P2093
P2860
P921
P3181
P356
P1476
Ligand binding to protein-binding pockets with wet and dry regions
@en
P2093
B. J. Berne
Lingle Wang
R. A. Friesner
P2860
P304
P3181
P356
10.1073/PNAS.1016793108
P407
P577
2011-01-25T00:00:00Z