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Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy Calculations

Lookup NU author(s): Lauren Nelson, Chris Ringrose, Josh HortonORCiD, Dr Vadiraj Kurdekar, Dr Daniel ColeORCiD

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This is the authors' accepted manuscript of an article that has been published in its final definitive form by American Chemical Society, 2021.

For re-use rights please refer to the publisher's terms and conditions.


Publication metadata

Author(s): Nelson L, Bariami S, Ringrose C, Horton JT, Kurdekar V, Mey ASJS, Michel J, Cole DJ

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Information and Modeling

Year: 2021

Volume: 61

Issue: 5

Pages: 2124-2130

Print publication date: 24/05/2021

Online publication date: 22/04/2021

Acceptance date: 15/04/2021

Date deposited: 16/04/2021

ISSN (print): 1549-9596

ISSN (electronic): 1549-960X

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jcim.1c00328

DOI: 10.1021/acs.jcim.1c00328


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Funding

Funder referenceFunder name
EP/R010153/1EPSRC
EP/P020259/1
EPSRC
MR/T019654/1

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