Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies-Reference-Cited by-同舟云学术

Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Author:

Zhang Si¹,Hahn David F.²^ORCID,Shirts Michael R.³^ORCID,Voelz Vincent A.¹^ORCID

Affiliation:

1. Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States

2. Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse B-2340, Belgium

3. Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, United States

Funder

NIH Office of the Director

Division of Advanced Cyberinfrastructure

Army Research Laboratory

National Institute of General Medical Sciences

Division of Computer and Network Systems

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

Reference53 articles.

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