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Automated Adaptive Absolute Binding Free Energy Calculations

Lookup NU author(s): Dr Daniel ColeORCiD

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

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Author(s): Clark F, Robb GR, Cole DJ, Michel J

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2024

Pages: epub ahead of print

Online publication date: 10/09/2024

Acceptance date: 26/08/2024

Date deposited: 14/09/2024

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.4c00806

DOI: 10.1021/acs.jctc.4c00806

Data Access Statement: The A3FE package is available on GitHub at https://github.com/michellab/a3fe. Example input files, all data analyzed, and analysis code is available at https://github.com/michellab/Automated-ABFE-Paper.

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