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

Dipankar Roy1, Andriy Kovalenko2,3

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

Journal of Computer-Aided Molecular Design
|October 23, 2019
PubMed

Keywords:
3D-RISM-KHDMSOForce field validationIon coordinationSolvation free energySolvent coordination

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