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

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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.

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Notes

  1. This is a modified SPC point charge model of water with additional LJ parameters for the hydrogens (σH = 1.1 Å, εH = 0.046 kcal/mol) to avoid convergence issues and getting correct thermodynamics in 1D-RISM-KH theory.

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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.

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

    Dipankar Roy & Andriy Kovalenko

  2. Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada

    Andriy Kovalenko

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  1. Dipankar Roy
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  2. Andriy Kovalenko
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Correspondence to Andriy Kovalenko.

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Roy, D., Kovalenko, A. Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent. J Comput Aided Mol Des 33, 905–912 (2019). https://doi.org/10.1007/s10822-019-00238-4

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