A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
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Mathematical and computational modeling in biology at multiple scalesA review of methods for the calculation of solution free energies and the modelling of systems in solutionFreeSolv: a database of experimental and calculated hydration free energies, with input filesEffects of geometry and chemistry on hydrophobic solvation.Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.Multibody correlations in the hydrophobic solvation of glycine peptidesAssessment of metal-assisted nucleophile activation in the hepatitis delta virus ribozyme from molecular simulation and 3D-RISM.Examining the assumptions underlying continuum-solvent models.Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water.Small molecule hydration energy and entropy from 3D-RISM.Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.Statistical Thermodynamics for Actin-Myosin Binding: The Crucial Importance of Hydration EffectsHow Water's Properties Are Encoded in Its Molecular Structure and Energies.Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energiesSAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force.Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery.Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy.Mobility-based prediction of hydration structures of protein surfaces.Efficient molecular density functional theory using generalized spherical harmonics expansions.GPCR Homology Model Generation for Lead Optimization.A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.A solvation-free-energy functional: a reference-modified density functional formulation.Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method.Evaluation of water displacement energetics in protein binding sites with grid cell theory.
P2860
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P2860
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
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article científic
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article scientifique
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articolo scientifico
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artigo científico
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bilimsel makale
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scientific article published on 14 January 2014
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
@en
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
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type
label
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
@en
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
@nl
prefLabel
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
@en
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
@nl
P2093
P2860
P356
P1476
A Cavity Corrected 3D-RISM Functional for Accurate Solvation Free Energies.
@en
P2093
B Montgomery Pettitt
Jean-François Truchon
Paul Labute
P2860
P304
P356
10.1021/CT4009359
P577
2014-01-14T00:00:00Z