Research Interests

The research in my group focuses on understanding dynamical and structural properties of classical and quantum systems in the condensed phase with particular interest in biological problems.

Mannose dimmers bound to the high and low affinity binding pockets of cyanovirin.

bmim-pf6, ionic organic solvent.

We use theoretical and computational tools to look at properties of proteins and ligands in solution. In particular we are interested in the interaction of lectins with their corresponding binding sugars. This is extremely important due to the role that sugars play in recognition and defense against viral and bacterial attack.

As an example cyanovirin (a potent HIV inhibitor protein) binds with high affinity to mannose dimmers on the surface of the HIV virus.
We are also interested in a group of novel organic solvents called "green chemistry room temperature ionic liquids". These solvents can be used as media for organic reactions. As opposed to most organic solvents, ionic liquids are not volatile and therefore are ideally suited for recycling. These new liquids are also very interesting for their potential use as battery electrolytes, liquid crystals, and glassy material.
Another area in which my group is interested is the modeling of excited state potential energy surfaces and the electronic coupling between them. This is very important because it allows us to address problems such as non-radiative electronic transitions that are induced by the presence of solvent around excited state molecules and radicals. We are also interested in quasi-classical methods of propagation of the equations of motion for these excited state systems.
Because we are usually dealing with complex many-body problems the tools of statistical mechanics and state-of-the-art computational methods are necessary. We use molecular dynamics, Monte Carlo techniques and other computational tools to obtain atomistic information about the systems studied.