A machine learning based intramolecular potential for a flexible organic molecule-Reference-Cited by-同舟云学术

A machine learning based intramolecular potential for a flexible organic molecule

Published:2020 Issue: Volume:224 Page:247-264
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Cole Daniel J.¹²³⁴^ORCID,Mones Letif⁵⁶⁷⁴^ORCID,Csányi Gábor⁵⁶⁷⁴^ORCID

Affiliation:

1. School of Natural and Environmental Sciences

2. Newcastle University

3. Newcastle upon Tyne NE1 7RU

4. UK

5. Engineering Laboratory

6. University of Cambridge

7. Cambridge CB2 1PZ

Abstract

Here, we employ the kernel regression machine learning technique to construct an analytical potential that reproduces the quantum mechanical potential energy surface of a small, flexible, drug-like molecule, 3-(benzyloxy)pyridin-2-amine.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00028K

Reference74 articles.

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