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Enhancing Electrostatic Embedding for ML/MM 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).

Publication metadata

Author(s): Morado J, Zinovjev K, Hedges LO, Cole DJ, Michel J

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2025

Volume: 21

Issue: 22

Pages: 11805-11819

Print publication date: 25/11/2025

Online publication date: 10/11/2025

Acceptance date: 27/10/2025

Date deposited: 17/11/2025

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.5c01464

DOI: 10.1021/acs.jctc.5c01464

ePrints DOI: 10.57711/5yak-n951

Data Access Statement: GitHub repository containing the supporting data: Input scripts, AHFE data, EMLE models, and code for reproducing the figures in this publication are available at the following repository: https://github.com/michellab/EMLE_HFE_SI.

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