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Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations. (2025)

First Author: Morado J

Attributed to: Simulating catalysis: Multiscale embedding of machine learning potentials funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jctc.5c01464

PubMed Identifier: 41208489

Publication URI: http://europepmc.org/abstract/MED/41208489

Type: Journal Article/Review

Volume: 21

Parent Publication: Journal of chemical theory and computation

Issue: 22

ISSN: 1549-9618