Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations
Author:
Affiliation:
1. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom
2. EaStCHEM School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, United Kingdom
Funder
Engineering and Physical Sciences Research Council
UK Research and Innovation
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00328
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1. Predicting Binding Free Energies: Frontiers and Benchmarks
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