Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery-Reference-Cited by-同舟云学术

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

Published:2020-09-16 Issue:11 Volume:60 Page:5595-5623
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Lee Tai-Sung¹,Allen Bryce K.²^ORCID,Giese Timothy J.¹,Guo Zhenyu³,Li Pengfei³,Lin Charles²,McGee T. Dwight²,Pearlman David A.⁴,Radak Brian K.²^ORCID,Tao Yujun¹^ORCID,Tsai Hsu-Chun¹^ORCID,Xu Huafeng²^ORCID,Sherman Woody²^ORCID,York Darrin M.⁵^ORCID

Affiliation:

1. Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States

2. Silicon Therapeutics, Boston, Massachusetts 02210, United States

3. Silicon Therapeutics, Suzhou, Jiansu, 215000, China

4. QSimulate Incorporated, Cambridge, Massachusetts 02139, United States

5. Rutgers, the State University of New Jersey, Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine, and Department of Chemistry and Chemical Biology, New Brunswick, New Jersey 08901-8554, United States

Funder

National Institute of General Medical Sciences

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.0c00613

Reference294 articles.

1. Efficient Drug Lead Discovery and Optimization

2. Advancing Drug Discovery through Enhanced Free Energy Calculations

3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations