Nature Communications (Jun 2021)

Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model

  • Amin Alibakhshi,
  • Bernd Hartke

DOI
https://doi.org/10.1038/s41467-021-23724-6
Journal volume & issue
Vol. 12, no. 1
pp. 1 – 7

Abstract

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Accurate theoretical evaluation of solvation free energy is challenging. Here the authors introduce a machine-learning based polarizable continuum solvation approach to improve the accuracy of widely accepted continuum solvation models by almost one order of magnitude without additional computational costs.