Toggle Main Menu Toggle Search

Open Access padlockePrints

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.

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

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

Downloads

Licence

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

Altmetrics

Altmetrics provided by Altmetric

Funding

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

Share