Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Solvation Free Energies from Machine Learning Molecular Dynamics
 
research article

Solvation Free Energies from Machine Learning Molecular Dynamics

Bonnet, Nicephore
•
Marzari, Nicola  
May 21, 2024
Journal of Chemical Theory and Computation

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approach is first re-expressed within the quasi-chemical theory of solvation. Then, to allow for longer simulation times than the original first-principles molecular dynamics approach and thus improve the convergence of statistical averages at a fraction of the original computational cost, a machine-learned (ML) energy function is trained on FP energies and forces and used in the MD simulations. The ML workflow and MD simulation times (approximate to 200 ps) are adjusted to converge the predicted solvation energies within a chemical accuracy of 0.04 eV. The extension is successfully benchmarked on the same set of alkaline and alkaline-earth ions.

  • Details
  • Metrics
Type
research article
DOI
10.1021/acs.jctc.4c00116
Web of Science ID

WOS:001228923200001

Author(s)
Bonnet, Nicephore
Marzari, Nicola  
Date Issued

2024-05-21

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

20

Issue

11

Start page

4820

End page

4823

Subjects

Physical Sciences

•

Hydration Energies

•

Ions

•

Simulations

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
FunderGrant Number

H2020 Marie Sklodowska-Curie Actions

101034260

European Union

s1192

Swiss National Supercomputing Centre (CSCS)

Available on Infoscience
June 19, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/208619
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés