Our research strives to achieve a molecular-level understanding of solvation and transport in aqueous and polymeric systems, with applications ranging from the prediction of protein interactions to the design of advanced materials for water purification and renewable energy.
It is becoming increasingly evident that water plays an integral role in mediating biomolecular interactions and assembly. The extent to which the inherent structure of water is perturbed by complex biomolecular surfaces, determines the thermodynamics and the kinetics of their assembly. We focus on characterizing this disruption of water structure, with the goal of efficiently predicting protein interactions.
Further, how water solvates ions in interfacial and nano-porous environments, bears on the design of membranes for energy-efficient water purification, whereas an understanding of ion solvation and transport in polymeric matrices can help develop better electrolytes for high energy-density batteries.
To study these biological, nanoscopic, and polymeric systems, our group uses principles of statistical mechanics and liquid state theory in conjunction with the development and use of state-of-the-art molecular modeling and atomistic simulation techniques. We interface closely with experimentalists, occasionally performing experiments ourselves, both to realize our predictions and to refine our theoretical models.