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Lookup NU author(s): Dr Charlie Adams, Josh HortonORCiD, Dr Daniel ColeORCiD
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
Author(s): Adams C, Horton JT, Wang L, Boothroyd S, Mobley DL, Wright DW, Cole DJ
Publication type: Article
Publication status: Published
Journal: Journal of Chemical Theory and Computation
Year: 2025
Issue: ePub ahead of Print
Online publication date: 26/11/2025
Acceptance date: 18/11/2025
Date deposited: 04/12/2025
ISSN (print): 1549-9618
ISSN (electronic): 1549-9626
Publisher: American Chemical Society
URL: https://doi.org/10.1021/acs.jctc.5c01520
DOI: 10.1021/acs.jctc.5c01520
Data Access Statement: All models are openly available on GitHub, with a README that provides instructions for rapid charge assignment: https:// github.com/cole-group/nagl-mbis. The ChargeCraft psi4 wrapper is available at: https://github.com/bismuthadams1/ ChargeCraft. The data sets used to build our models are freely available on QCArchive: https://github.com/openforcefield/ qca-dataset-submission/tree/master/submissions/2024-07-26- MLPepper-RECAP-Optimized-Fragments-v1.0 and: https:// github.com/openforcefield/qca-dataset-submission/tree/ master/submissions/2024-10-11-MLPepper-RECAP- Optimized-Fragments-Add-Iodines-v1.0. The scripts associated with building, plotting, and processing the data sets to compare charge models can be found here: https://github.com/ bismuthadams1/charge_paper. LJ training workflows, includ- ing training data, scripts, and ForceBalance input files, are provided at: https://github.com/lilyminium/nagl-mbis-refit/.
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