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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.

A transferable double exponential potential for condensed phase simulations of small molecules

Lookup NU author(s): Josh HortonORCiD, Dr Daniel ColeORCiD

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Licence

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, Behara PK, Mobley DL, Cole DJ

Publication type: Article

Publication status: Published

Journal: Digital Discovery

Year: 2023

Volume: 2

Issue: 4

Pages: 1178-1187

Print publication date: 01/08/2023

Online publication date: 10/07/2023

Acceptance date: 07/07/2023

Date deposited: 10/08/2023

ISSN (electronic): 2635-098X

Publisher: Royal Society of Chemistry

URL: https://doi.org/10.1039/D3DD00070B

DOI: 10.1039/D3DD00070B

Data Access Statement: ESI Data, including scripts used to curate the training and test datasets, input files required to reproduce the force field training and benchmarking, and scripts used to generate the input schemas and files and to perform ancillary data analysis, are available at https://github.com/jthorton/double-exp-vdw.

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Funding

Funder referenceFunder name
EPSRC
EP/T022167/1
MR/T019654/1
National Institutes of Health
NIGMS R01GM132386
UKRI Future Leaders Fellowship

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