Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks-Reference-Cited by-同舟云学术

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

Published:2018-01-08 Issue:2 Volume:58 Page:350-361
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Rudling Axel¹,Orro Adolfo¹,Carlsson Jens²^ORCID

Affiliation:

1. Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University, SE-106 91 Stockholm, Sweden

2. Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, BMC, Box 596, SE-751 24 Uppsala, Sweden

Funder

Vetenskapsr?det

G?ran Gustafssons Stiftelse f?r Naturvetenskaplig och Medicinsk Forskning

H2020 European Research Council

Science for Life Laboratory

Publisher

American Chemical Society (ACS)

Subject

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

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00520

Reference56 articles.

1. Just add water! The effect of water on the specificity of protein-ligand binding sites and its potential application to drug design

2. The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery

3. Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein−Ligand Complexes

4. Binding Free Energy Contributions of Interfacial Waters in HIV-1 Protease/Inhibitor Complexes

5. Thermodynamic Contributions of the Ordered Water Molecule in HIV-1 Protease

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