Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?-Reference-Cited by-同舟云学术

Can Free Energy Perturbation Simulations Coupled with Replica-Exchange Molecular Dynamics Study Ligands with Distributed Binding Sites?

Published:2023-08-02 Issue:15 Volume:63 Page:4791-4802
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Lockhart Christopher¹,Luo Xingyu¹,Olson Audrey¹,Delfing Bryan M.¹,Laracuente Xavier E.¹,Foreman Kenneth W.²^ORCID,Paige Mikell²,Kehn-Hall Kylene³⁴,Klimov Dmitri K.¹^ORCID

Affiliation:

1. School of Systems Biology, George Mason University, Manassas, Virginia 20110, United States

2. Department of Chemistry and Biochemistry, George Mason University, Fairfax, Virginia 22030, United States

3. Department of Biomedical Sciences and Pathobiology, Virginia−Maryland College of Veterinary Medicine, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States

4. Center for Emerging, Zoonotic, and Arthropod-Borne Pathogens, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, United States

Funder

National Institute of Allergy and Infectious Diseases

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.3c00631

Reference52 articles.

1. The slow but steady rise of binding free energy calculations in drug discovery

2. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

3. Dynamics of folded proteins

4. Evolution of Alchemical Free Energy Methods in Drug Discovery

5. Frontiers in free-energy calculations of biological systems

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