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Computing Solvation Free Energies of Small Molecules with Experimental Accuracy

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): Moore JH, Cole DJ, Csányi G

Publication type: Article

Publication status: Published

Journal: Journal of the American Chemical Society

Year: 2026

Pages: Epub ahead of print

Online publication date: 27/01/2026

Acceptance date: 15/01/2026

Date deposited: 06/02/2026

ISSN (print): 0002-7863

ISSN (electronic): 1520-5126

Publisher: American Chemical Society

URL: https://doi.org/10.1021/jacs.5c10940

DOI: 10.1021/jacs.5c10940

Data Access Statement: An example script to reproduce the replica exchange calculations is provided in the SI. The mace-md package used to run the simulations is available at https://github.com/ jharrymoore/mace-md/tree/master. Calculated solvation free energy values for all force fields are available in the Supporting Information.

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