Absolute Binding Free Energy Calculations for Buried Water Molecules
Author:
Affiliation:
1. Department of Pharmaceutical Sciences, University of California, Irvine, California92697, United States
2. Department of Chemistry, University of California, Irvine, California92697, United States
Funder
Pfizer
National Institute of General Medical Sciences
XtalPi Inc.
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00658
Reference63 articles.
1. Best Practices for Alchemical Free Energy Calculations [Article v1.0]
2. Water Network Perturbation in Ligand Binding: Adenosine A2A Antagonists as a Case Study
3. Probing Hydration Patterns in Class-A GPCRs via Biased MD: The A2A Receptor
4. Structured Water Molecules in the Binding Site of Bromodomains Can Be Displaced by Cosolvent
5. Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains
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