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Quantifying the molecular origins of opposite solvent effects on protein-protein interactionsDissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein-Ligand BindingWATsite2.0 with PyMOL Plugin: Hydration Site Prediction and Visualization.Solvent fluctuations in hydrophobic cavity-ligand binding kinetics.Critical role of water in the binding of volatile anesthetics to proteins.Dominant Alcohol-Protein Interaction via Hydration-Enabled Enthalpy-Driven Binding MechanismThermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free EnergiesStatistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition.Direct Observation of Nanosecond Water Exchange Dynamics at a Protein Metal SitePharmacological profile of the aerial parts of Rubus ulmifolius SchottOn the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations.The dark energy of proteins comes to light: conformational entropy and its role in protein function revealed by NMR relaxation.Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands.Variational Implicit Solvation with Poisson-Boltzmann Theory.Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap.Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures.Benchmarking the thermodynamic analysis of water molecules around a model beta sheet.Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.Analysis of factors influencing hydration site prediction based on molecular dynamics simulations.On the cooperative formation of non-hydrogen-bonded water at molecular hydrophobic interfaces.Computational probe of cavitation events in protein systems.Intra-chain organisation of hydrophobic residues controls inter-chain aggregation rates of amphiphilic polymers.Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.Catechol-based matrix metalloproteinase inhibitors with additional antioxidative activity.The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.Unified elucidation of the entropy-driven and -opposed hydrophobic effects.Solvent effects on ligand binding to a serine protease.A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.Tailoring the Variational Implicit Solvent Method for New Challenges: Biomolecular Recognition and Assembly.Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand.The conformational landscape of tartrate-based inhibitors of the TACE enzyme as revealed by Hamiltonian Replica Exchange simulation.AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking.Crucial importance of the water-entropy effect in predicting hot spots in protein-protein complexes.Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase.Infrared spectral marker bands characterizing a transient water wire inside a hydrophobic membrane protein
P2860
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P2860
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh
2010年學術文章
@zh-hant
name
Molecular binding: Under water's influence.
@ast
Molecular binding: Under water's influence.
@en
type
label
Molecular binding: Under water's influence.
@ast
Molecular binding: Under water's influence.
@en
prefLabel
Molecular binding: Under water's influence.
@ast
Molecular binding: Under water's influence.
@en
P2860
P356
P1433
P1476
Molecular binding: Under water's influence.
@en
P2860
P2888
P304
P356
10.1038/NCHEM.885
P577
2010-11-01T00:00:00Z