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Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent.

Authors
  • Roy, Dipankar1
  • Kovalenko, Andriy2, 3
  • 1 Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB, T6G 1H9, Canada. , (Canada)
  • 2 Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB, T6G 1H9, Canada. [email protected] , (Canada)
  • 3 Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada. [email protected] , (Canada)
Type
Published Article
Journal
Journal of Computer-Aided Molecular Design
Publisher
Springer-Verlag
Publication Date
Oct 01, 2019
Volume
33
Issue
10
Pages
905–912
Identifiers
DOI: 10.1007/s10822-019-00238-4
PMID: 31637566
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

The molecular solvation theory in the form of the Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko-Hirata (KH) closure relation is benchmarked for use with dimethyl sulfoxide (DMSO) as solvent for (bio)-chemical simulation within the framework of integral equation formalism. Several force field parameters have been tested to correctly reproduce solvation free energy in DMSO, ion solvation in DMSO, and DMSO coordination prediction. Our findings establish a united atom (UA) type parameterization as the best model of DMSO for use in 3D-RISM-KH theory based calculations.

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