A Computational Analysis of the DMSO-Water Interaction: Toward the Implementation of an Accurate Force Field

Molecular dynamics (MD) simulations represent an essential tool for the investigation of the chemical and physical properties of a large variety of systems, with a plethora of possible applications ranging from medicine to the development of new nanomaterials for energy purposes and carbon neutrality. The implementation of an accurate force field represents a key step in the overall theoretical analysis, allowing a correct representation of all the non-covalent interactions in the target system. The Improved Lennard-Jones potential (ILJ), developed to have a better representation of van der Waals interactions, represents a feasible methodology for the implementation of accurate force fields. The validity of the proposed methodology has been assessed by performing a theoretical investigation considering a mixture of dimethyl sulfoxide (DMSO) in water, which represents a strong cryoprotecting agent for biological samples. The ease of implementation and the low computational cost makes ILJ an excellent technique for the analysis of non-covalent interactions and the production of accurate MD force fields.