What we do: Our group studies how to determine the stability and structure of complex, multimolecular systems using computer simulation. The stability of a system depends on the probability distribution of its configurations. While energy is a standard and well-researched quantity to calculate, there is still no general method to calculate entropy.

Total quantification of molecular structure and calculating entropy from computer simulation are the main goals we pursue, especially for systems in chemistry, biology and medicine. Our work has led to advances for liquids, solutions and bound molecules, especially for aqueous systems, and a pivotal discovery led to a new class of frontline AIDS drugs.