Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.
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Distance-Based Configurational Entropy of Proteins from Molecular Dynamics SimulationsSpatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variabilityEstimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen CorrelationsDynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by ThrombinDeterminants of Macromolecular Specificity from Proteomics-Derived Peptide Substrate Data.Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.Selective targeting of the BRG/PB1 bromodomains impairs embryonic and trophoblast stem cell maintenance.Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.Enthalpic and Entropic Contributions to HydrophobicitySolvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.Testing inhomogeneous solvation theory in structure-based ligand discovery.Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins.On the accuracy of one- and two-particle solvation entropies.Binding Pose Flip Explained via Enthalpic and Entropic Contributions.Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energiesResolving the Ligand-Binding Specificity in c-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment.Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature.Relationship between Solvation Thermodynamics from IST and DFT Perspectives.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.Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points.AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking.Evaluation of water displacement energetics in protein binding sites with grid cell theory.
P2860
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P2860
Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.
description
2014 nî lūn-bûn
@nan
2014 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@ast
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@en
type
label
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@ast
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@en
prefLabel
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@ast
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@en
P2093
P2860
P356
P1476
Thermodynamics of Water in an ...... ysis of Coagulation Factor Xa.
@en
P2093
Anthony Cruz
Crystal N Nguyen
Michael K Gilson
Tom Kurtzman
P2860
P304
P356
10.1021/CT401110X
P577
2014-04-03T00:00:00Z