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The Newcastle University research output collection, currently available on ePrints, will shortly be moving to a new open repository platform, Figshare. To prepare for the data migration we have paused adding new content to ePrints, and will resume once the new repository is launched. During this time you will continue to have access to ePrints (but no new content will appear). We will share updates here when available.

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

Lookup NU author(s): Josh HortonORCiD, 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): Horton JT, Boothroyd S, Wagner J, Mitchell JA, Gokey T, Dotson DL, Behara PK, Ramaswamy VK, Mackey M, Chodera JD, Anwar J, Mobley DL, Cole DJ

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Information and Modeling

Year: 2022

Volume: 62

Issue: 22

Pages: 5622-5633

Print publication date: 28/11/2022

Online publication date: 09/11/2022

Acceptance date: 31/10/2022

Date deposited: 08/12/2022

ISSN (print): 1549-9596

ISSN (electronic): 1549-960X

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jcim.2c01153

DOI: 10.1021/acs.jcim.2c01153

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Funding

Funder referenceFunder name
EP/ T022167/1
MR/T019654/1
R01GM132386

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