Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics (2022)

First Author: Badaoui M
Attributed to:  Novel Enhanced Sampling Methods in Multiscale Modeling funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.1c00924

PubMed Identifier: 35195418

Publication URI: http://europepmc.org/abstract/MED/35195418

Type: Journal Article/Review

Parent Publication: Journal of Chemical Theory and Computation

Issue: 4

ISSN: 1549-9618