Strategies to Calculate Water Binding Free Energies in Protein–Ligand Complexes-Reference-Cited by-同舟云学术

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Strategies to Calculate Water Binding Free Energies in Protein–Ligand Complexes

Published:2014-06-06 Issue:6 Volume:54 Page:1623-1633
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Bodnarchuk Michael S.¹,Viner Russell²,Michel Julien³,Essex Jonathan W.¹

Affiliation:

1. School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, U.K.

2. Syngenta, Jealott’s Hill International Research Centre, Bracknell, RG42 6EY, U.K.

3. EaStCHEM School of Chemistry, University of Edinburgh, The Kings Buildings, West Mains Road, Edinburgh, EH9 3JJ, U.K.

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci400674k

Reference62 articles.

1. Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site

2. A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease

3. Modeling of the Water Network at Protein–RNA Interfaces

4. On the Role of Water Models in Quantifying the Binding Free Energy of Highly Conserved Water Molecules in Proteins: The Case of Concanavalin A

5. Analysis of water patterns in protein kinase binding sites

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