Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes-Reference-Cited by-同舟云学术

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Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes

Published:2013-06-26 Issue:27 Volume:117 Page:8232-8244
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Huggins David J.¹²³,Payne Mike C.¹

Affiliation:

1. Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, 19 J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom

2. Cambridge Molecular Therapeutics Programme, Hutchison/MRC Research Centre, University of Cambridge, Hills Road, Cambridge, CB2 0XZ, United Kingdom

3. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK CB2 1EW, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp4042233

Reference54 articles.

1. Inhomogeneous Fluid Approach to Solvation Thermodynamics. 1. Theory

2. Inhomogeneous Fluid Approach to Solvation Thermodynamics. 2. Applications to Simple Fluids

3. Thermodynamics of Buried Water Clusters at a Protein−Ligand Binding Interface

4. Structural Properties of Hydration Shell Around Various Conformations of Simple Polypeptides

5. Solvent Reorganization Energy and Entropy in Hydrophobic Hydration

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2. Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt–water mixtures;Journal of Computer-Aided Molecular Design;2022-01-15

3. Understanding Hydrophobic Effects: Insights from Water Density Fluctuations;Annual Review of Condensed Matter Physics;2021-11-23

4. Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory;Journal of Chemical Theory and Computation;2021-04-08

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