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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 Horton, Dr Vadiraj Kurdekar, Dr Daniel Cole


The full text of this item is currently under embargo and cannot be made publicly available until 22/04/2022.

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

Pages: epub ahead of print

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


DOI: 10.1021/acs.jcim.1c00328


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