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Comparison of Receptor-Ligand Restraint Schemes for Alchemical 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 G, Cole DJ, Michel J

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2023

Volume: 19

Issue: 12

Pages: 3429-3762

Print publication date: 27/06/2023

Online publication date: 07/06/2023

Acceptance date: 07/06/2023

Date deposited: 14/07/2023

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.3c00139

DOI: 10.1021/acs.jctc.3c00139

Data Access Statement: Example input files, restraint selection code, and modified version of Sire required for the rigorous multiple distance restraints calculations are available on GitHub at michellab/Multiple-Distance-Restraints.

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