Accurate Force Field for Dimer Interactions: From Acetone to Dimethylsulfoxide

Acetone (CH3COCH3) and dimethylsulfoxide (CH3SOCH3, DMS) are known for their peculiar properties and applications in different fields. The ability of acetone to dissolve an extensive number of chemical species with different physico-chemical properties makes this molecule an excellent solvent in various processes. On the other hand, due to its significant pharmacological potential, dimethylsulfoxide is regarded as an important species in medical chemistry and biology. Along with playing a crucial part in cryoprotection, it is also regarded as a significant species in the fields of radioprotection and anti-inflammatory medicine. For these reasons, the accurate analysis of the interaction between molecules, leading to the formation of dimers, trimers and clusters represents an important starting point for the detailed characterization of chemical properties of acetone and DMSO solutions. Within this framework, classical Molecular Dynamics simulations can be of great help to elucidate the main properties of the system and its behavior under the influence of different conditions. In this contribution we analyze the robustness of a new force field, developed for the acetone-acetone and DMSO-DMSO interaction, identified as a combination of electrostatic and non electrostatic contribution, the last one formulated using the Improved Lennard-Jones potential. A comparison with the data obtained through Ab Initio calculations allowed us to demonstrate the reliability of the developed force field.