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

Authors :: Roy D
Kovalenko A
Source :: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Oct; Vol. 33 (10), pp. 905-912. Date of Electronic Publication: 2019 Oct 21.
Publication Year :: 2019
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.