Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies
Author:
Affiliation:
1. Atomistic Simulation Centre, Queen’s University, Belfast BT7 1NN, United Kingdom
2. UCB Pharma, Slough SL1 3WE, United Kingdom
3. Pharmaceutical Sciences, University of Geneva, 1211 Geneva, Switzerland
Funder
Engineering and Physical Sciences Research Council
H2020 Marie Sklodowska-Curie Actions
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00075
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