My research involves the development and application of theoretical and computational methodologies, from ab initio quantum mechanics calculations of small molecules to molecular mechanics simulations of macromolecular systems.

The scientific interests include the modeling of macromolecular structure, dynamics and thermodynamics, structure-function relationships of proteins, the treatment of solvation effects, enzyme mechanism, and ligand binding. Active collaborations with experimentalists and clinicians are established to exposure students to all aspects of research, from chemistry, biology, computer and math.