A Flexible All-Atom Model of Dimethyl Sulfoxide for Molecular Dynamics Simulations

An all-atom, flexible dimethyl sulfoxide model has been created for molecular dynamics simulations. The new model was tested against experiment for an array of thermodynamic, structural, and dynamic properties. Interactions with water were compared with previous simulations and experimental studies, and the unusual changes exhibited by dimethyl sulfoxide/water mixtures, such as the enhanced structure of the solution, were reproduced by the new model. Particular attention was given to the design of the electrostatic component of the force field and to providing compatibility with the CHARMM parameter sets for biomolecules.