Jump to main content
Jump to site search


A simple COSMO-based method for calculation of hydration energies of neutral molecules

Author affiliations

Abstract

A simple, non-iterative method to estimate hydration free energies of neutral molecules, ESE, is developed. It requires only atomic charges computed for isolated species. To obtain the solvation free energy, the COSMO electrostatic term is supplemented by an extra correction that describes the cavitation energy, van der Waals and specific interactions. This term depends on atomic parameters that are adjusted using a reference dataset. Despite its simplicity, the ESE method provides accurate hydration energies with a mean absolute error below 1 kcal mol−1, superseding most accurate existing polarization continuum methods. We show that the proposed scheme can be directly extended to non-aqueous solutions.

Graphical abstract: A simple COSMO-based method for calculation of hydration energies of neutral molecules

Back to tab navigation

Supplementary files

Publication details

The article was received on 28 May 2019, accepted on 04 Aug 2019 and first published on 05 Aug 2019


Article type: Paper
DOI: 10.1039/C9CP03010G
Phys. Chem. Chem. Phys., 2019, Advance Article

  •   Request permissions

    A simple COSMO-based method for calculation of hydration energies of neutral molecules

    A. A. Voityuk and S. F. Vyboishchikov, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP03010G

Search articles by author

Spotlight

Advertisements