AI Article Synopsis
- The study evaluates the Three-Dimensional Reference Interaction Site Model (3D-RISM) coupled with the Kovalenko-Hirata (KH) closure for simulating chemical processes in dimethyl sulfoxide (DMSO).
- Various force field parameters were tested to accurately model solvation free energy, ion solvation, and DMSO coordination in related simulations.
- Results indicate that a united atom (UA) parameterization is the most effective approach for modeling DMSO in calculations using the 3D-RISM-KH framework.
Article 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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| http://dx.doi.org/10.1007/s10822-019-00238-4 | DOI Listing |
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