My research interests focus on the use of theoretical & computational methods to study the properties of molecular solids and liquids, and the self-assembly of both natural and synthetic macromolecules. In collaboration with brilliant students and postdocs, I have developed computational methodologies and carried out computer simulations to understand the phase behavior and properties of systems ranging from small molecules, such as water, to larger molecules such as, surfactants and lipid bilayers, as well as synthetic macromolecules. Other applications have been aimed at understanding the sensing and gating mechanisms of Nature’s nano-scale machines, such as membrane-bound ion channels, as well as designing molecular therapeutics to combat viral and bacterial infections.