Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties-Reference-Cited by-同舟云学术

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Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties

Published:2024-01-19 Issue:3 Volume:20 Page:1347-1357
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kurnikov Igor V.¹^ORCID,Pereyaslavets Leonid¹^ORCID,Kamath Ganesh¹,Sakipov Serzhan N.¹^ORCID,Voronina Ekaterina¹,Butin Oleg¹,Illarionov Alexey¹,Leontyev Igor¹,Nawrocki Grzegorz¹^ORCID,Darkhovskiy Mikhail¹,Olevanov Michael¹,Ivahnenko Ilya¹,Chen YuChun¹,Lock Christopher B.¹²^ORCID,Levitt Michael³,Kornberg Roger D.³,Fain Boris¹^ORCID

Affiliation:

1. InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States

2. Department of Neurology and Neurological Sciences, Stanford University School of Medicine, Palo Alto, California 94304, United States

3. Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94305, United States

Funder

InterX Inc.

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00921

Reference57 articles.

1. The Properties of Water: Insights from Quantum Simulations

2. Nuclear quantum effects and hydrogen bond fluctuations in water

3. On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations

4. Nuclear quantum effects enter the mainstream

5. An efficient ring polymer contraction scheme for imaginary time path integral simulations

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