Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa-Reference-Cited by-同舟云学术

Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa

Published:2014-04-16 Issue:7 Volume:10 Page:2769-2780
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nguyen Crystal N.¹,Cruz Anthony²,Gilson Michael K.¹,Kurtzman Tom²

Affiliation:

1. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, La Jolla, California 92093-0736, United States

2. Department of Chemistry, Lehman College, The City University of New York, 250 Bedford Park Blvd. West, Bronx, New York 10468, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct401110x

Reference73 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. Thermodynamic Contributions of the Ordered Water Molecule in HIV-1 Protease

3. Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

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

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