Molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixture

The constant pressure constant temperature molecular dynamics simulations at ambient conditions were carried out to evaluate three different potential models for dimethyl sulfoxide (DMSO), both as pure liquid and in the (1:3) DMSO-H2O mixture, based on structural, thermodynamical and dynamical properties. It helps to reveal the spatial solvation structure and topological features in the 1:3 molar mixture of dimethyl sulfoxide and water.