Accounting for the Central Role of Interfacial Water in Protein–Ligand Binding Free Energy Calculations
Author:
Affiliation:
1. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 92093 La Jolla, California, United States
2. Silicon Therapeutics LLC, Boston, Massachusetts 02110, United States
Funder
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00785
Reference97 articles.
1. Methods in Molecular Biology;Yu W.,2017
2. Computer-aided drug design at Boehringer Ingelheim
3. Computer aided drug design
4. Computational approaches to molecular recognition
5. Calculation of Protein-Ligand Binding Affinities
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