Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach-Reference-Cited by-同舟云学术

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Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach

Published:2024-09-03 Issue: Volume: Page:
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Tsai Hsu-Chun¹²^ORCID,Xu James¹^ORCID,Guo Zhenyu¹^ORCID,Yi Yinhui¹^ORCID,Tian Chuan¹^ORCID,Que Xinyu¹^ORCID,Giese Timothy²^ORCID,Lee Tai-Sung²^ORCID,York Darrin M.²^ORCID,Ganguly Abir¹^ORCID,Pan Albert¹^ORCID

Affiliation:

1. TandemAI, New York, New York 10036, United States

2. Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine, and Department of Chemistry and Chemical Biology, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00464

Reference73 articles.

1. Efficient Drug Lead Discovery and Optimization

2. Modern Alchemical Free Energy Methods for Drug Discovery Explained

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

4. Advancing Drug Discovery through Enhanced Free Energy Calculations

5. Best Practices for Alchemical Free Energy Calculations [Article v1.0]

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