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Journal of Computer-Aided Molecular Design

, Volume 33, Issue 10, pp 905–912 | Cite as

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

  • Dipankar Roy
  • Andriy KovalenkoEmail author
Article
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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.

Keywords

DMSO 3D-RISM-KH Solvation free energy Force field validation Solvent coordination Ion coordination 
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Notes

Acknowledgements

This work was financially supported by the NSERC Discovery Grant (RES0029477), and the Alberta Prion Research Institute Explorations VII Research Grant (RES0039402). Generous computing time provided by WestGrid (www.westgrid.ca) and Compute Canada/Calcul Canada (www.computecanada.ca) is acknowledged.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

10822_2019_238_MOESM1_ESM.docx (6.5 mb)
Supplementary file1 (DOCX 6664 kb)

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© Springer Nature Switzerland AG 2019

Authors and Affiliations

  1. 1.Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for EngineeringUniversity of AlbertaEdmontonCanada
  2. 2.Nanotechnology Research CentreEdmontonCanada

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