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Advance in Molecular Thermodynamics
Article

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

1
Department of Mechanical Engineering, University of Alberta, 10-203 Donadeo Innovation Centre for Engineering, 9211-116 Street NW, Edmonton, AB T6G 1H9, Canada
2
Nanotechnology Research Centre, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, AB T6G 2M9, Canada
3
Department of Biological Sciences, University of Alberta, CW 405, Biological Sciences Bldg., Edmonton, AB T6G 2E9, Canada
*
Author to whom correspondence should be addressed.
Academic Editor: Johan Jacquemin
J 2021, 4(4), 604-613; https://doi.org/10.3390/j4040044
Received: 10 September 2021 / Revised: 7 October 2021 / Accepted: 8 October 2021 / Published: 13 October 2021
(This article belongs to the Special Issue Advance in Molecular Thermodynamics)
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. View Full-Text
Keywords: molecular solvation theory; 3D-RISM-KH; solvation free energy; molecular dynamics; electronic structure calculations; aliphatic ketone-water partition coefficients molecular solvation theory; 3D-RISM-KH; solvation free energy; molecular dynamics; electronic structure calculations; aliphatic ketone-water partition coefficients
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MDPI and ACS Style

Roy, D.; Kovalenko, A. Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory. J 2021, 4, 604-613. https://doi.org/10.3390/j4040044

AMA Style

Roy D, Kovalenko A. Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory. J. 2021; 4(4):604-613. https://doi.org/10.3390/j4040044

Chicago/Turabian Style

Roy, Dipankar, and Andriy Kovalenko. 2021. "Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory" J 4, no. 4: 604-613. https://doi.org/10.3390/j4040044

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