Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations-Reference-Cited by-同舟云学术

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations

Published:2018-11-19 Issue:12 Volume:14 Page:6586-6597
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bruce Macdonald Hannah E.¹^ORCID,Cave-Ayland Christopher¹,Ross Gregory A.²,Essex Jonathan W.¹^ORCID

Affiliation:

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

2. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States

Funder

Engineering and Physical Sciences Research Council

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00614

Reference55 articles.

1. Rational Approaches to Improving Selectivity in Drug Design

2. Classification of Water Molecules in Protein Binding Sites

3. Rational Design of Potent, Bioavailable, Nonpeptide Cyclic Ureas as HIV Protease Inhibitors

4. Accounting for water molecules in drug design

5. AQUARIUS2: Knowledge-based modeling of solvent sites around proteins

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