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Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory

Author

Listed:
  • Dipankar Roy

    (Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation Centre for Engineering, 9211-116 Street NW, Edmonton, AB T6G 1H9, Canada)

  • Andriy Kovalenko

    (Nanotechnology Research Centre, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, AB T6G 2M9, Canada
    Department of Biological Sciences, University of Alberta, CW 405, Biological Sciences Bldg., Edmonton, AB T6G 2E9, Canada)

Abstract

The three-dimensional reference interaction site model of the molecular solvation theory with the Kovalenko–Hirata closure is used to calculate the free energy of solvation of organic solutes in liquid aliphatic ketones. The ketone solvent sites were modeled using a modified united-atom force field. The successful application of these solvation models in calculating ketone–water partition coefficients of a large number of solutes supports the validation and benchmarking reported here.

Suggested Citation

  • Dipankar Roy & Andriy Kovalenko, 2021. "Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory," J, MDPI, vol. 4(4), pages 1-10, October.
    • Handle: RePEc:gam:jjopen:v:4:y:2021:i:4:p:44-613:d:655594
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