Our research group is presently working in multiple domains such as exploring novel battery electrolytes, deep eutectic solvents, ionic liquids, green-house gas capture by means of atomistic and ab initio molecular dynamics simulations. In addition, we are also working in the biological domain wherein we employ atomistic and coarse-grained molecular dynamics simulations to study the influence of potential drug-like molecules on bacterial and mammalian biomimetic membranes, and mechanisms involved in ion-channel gating. We adapt coarse-graining techniques for larger systems such as bacterial vesicles and its interaction with a host mammalian plasma membrane.