A transferable double exponential potential for condensed phase simulations of small molecules-Reference-Cited by-同舟云学术

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

Published:2023 Issue:4 Volume:2 Page:1178-1187
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Horton Joshua T.¹^ORCID,Boothroyd Simon²^ORCID,Behara Pavan Kumar³^ORCID,Mobley David L.³⁴^ORCID,Cole Daniel J.¹^ORCID

Affiliation:

1. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, UK

2. Boothroyd Scientific Consulting Ltd, London WC2H 9JQ, UK

3. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, USA

4. Department of Chemistry, University of California, Irvine, California 92697, USA

Abstract

The Open Force Field software stack is employed to automatically train a transferable, small molecule force field, based on the double exponential functional form, on over 1000 experimental condensed phase physical properties.

Funder

Medical Research Council

Engineering and Physical Sciences Research Council

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2023/DD/D3DD00070B

Reference47 articles.

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2. Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

3. Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

4. Intermolecular Potentials

5. First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

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