Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

Published:2019-03-05 Issue:11 Volume:141 Page:4711-4720
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Wall Michael E.¹^ORCID,Calabró Gaetano²³,Bayly Christopher I.²,Mobley David L.³⁴^ORCID,Warren Gregory L.²^ORCID

Affiliation:

1. Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Mail Stop B256, Los Alamos, New Mexico 87545, United States

2. OpenEye Scientific Software, 9 Bisbee Court, Unit D, Santa Fe, New Mexico 87507, United States

3. Department of Pharmaceutical Sciences, University of California, Irvine, 3134B Natural Sciences 1, Irvine, California 92697, United States

4. Department of Chemistry, University of California, Irvine, 3134B Natural Sciences 1, Irvine, California 92697, United States

Funder

National Institute of General Medical Sciences

U.S. Department of Energy

Office of the President, University of California

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.8b13613

Reference39 articles.

1. Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

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

3. Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen–Hydrogen Correlations

4. Water in Cavity−Ligand Recognition

5. How Can Hydrophobic Association Be Enthalpy Driven?

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