Broad area of research:

Computational molecular biophysics and theoretical chemistry

Current research activities:

• Proton transfer pathways and rate processes in Cytochrome c Oxidase: This is a very challenging trans-membrane protein system and very little is known about the molecular mechanism of the competing proton transfer processes. We are trying to develop a microscopic understanding of this fascinating molecular machinery through structure-function correlation, quantitative calculation of the relevant free energy barriers, accurate description of protein electrostatics and available data on specific mutant enzymes.
• Structure based pKa calculation and ionization state prediction of deeply buried protein residues: As a related side-project we are now trying to develop a method to quantitatively and efficiently estimate water penetration in protein cavities and ligand binding sites.
• We have used a path integral approach to quantitatively estimate the kinetic isotope effects observed in enzyme catalysis. We have also developed an approximate analytical expression relating the kinetic isotope effects to the donor-acceptor distance in proton/hydride transfer reactions.
• We have been developing a physically motivated coarse grained (CG) model to simulate the gating voltage in ion channels. This involves a complete semi-microscopic model involving electrodes, electrolytes, membrane and protein system.

More specific details of my ongoing research work will be presented here very soon. Meanwhile, if you want to read about them, please visit my publications list.