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Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies. (2020)

First Author: Evans R

Attributed to: Efficient modelling and validation of cryptic protein binding sites for drug discovery funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.0c00075

PubMed Identifier: 32427471

Publication URI: http://europepmc.org/abstract/MED/32427471

Type: Journal Article/Review

Volume: 16

Parent Publication: Journal of chemical theory and computation

Issue: 7

ISSN: 1549-9618