Our research is in the area of computational chemistry
and biophysics. We are particularly interested in understanding the work of membrane proteins
and ion channels. Our goal is to understand and predict structure-function
relationships in these proteins associated with ligand binding, gating of channels and
mechanisms of selectivity and mobility in confined environment of the channel.
In many protein systems and complexes protein flexibility
and rigidity play an important role in inducing
functionally important movements and conformational transitions. In other cases
small fluctuations of protein atoms, due to thermal noise, create a conducive
environment for initiation of functionally significant rearrangements of atoms.
We apply a range of methods and models of computational chemistry and biology
to characterize dynamics of proteins in a wide spatial and temporal scale.