Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.
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Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effectsQuantifying the entropy of binding for water molecules in protein cavities by computing correlationsComparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimationIncorporating replacement free energy of binding-site waters in molecular docking.Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions.Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.Studying the role of cooperative hydration in stabilizing folded protein states.Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.Enthalpic and Entropic Contributions to HydrophobicityOn the accuracy of one- and two-particle solvation entropies.Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energiesSolvation 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.Relationship between Solvation Thermodynamics from IST and DFT Perspectives.
P2860
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P2860
Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.
description
2013 nî lūn-bûn
@nan
2013年の論文
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2013年論文
@yue
2013年論文
@zh-hant
2013年論文
@zh-hk
2013年論文
@zh-mo
2013年論文
@zh-tw
2013年论文
@wuu
2013年论文
@zh
2013年论文
@zh-cn
name
Assessing the accuracy of inho ...... ee energies of simple solutes.
@en
Assessing the accuracy of inho ...... ee energies of simple solutes.
@nl
type
label
Assessing the accuracy of inho ...... ee energies of simple solutes.
@en
Assessing the accuracy of inho ...... ee energies of simple solutes.
@nl
prefLabel
Assessing the accuracy of inho ...... ee energies of simple solutes.
@en
Assessing the accuracy of inho ...... ee energies of simple solutes.
@nl
P2860
P356
P1476
Assessing the accuracy of inho ...... ee energies of simple solutes.
@en
P2093
Mike C Payne
P2860
P304
P356
10.1021/JP4042233
P407
P577
2013-06-26T00:00:00Z