Ph.D, Indian Institute of Technology Kanpur
M.S, University of Calcutta
Room No. BT 504
* PROTEIN DYNAMICS
We focus on understanding the relationship between protein structure, function, and dynamics. Research is focused into two major sub-groups: 1) molecular modeling of enzyme-substrate / enzyme-inhibitor interactions and 2) structure-based drug discovery. Studies are performed using computer simulation methods ranging from molecular dynamics simulations, Monte Carlo simulations, Brownian dynamics simulations, and protein-ligand docking. General properties that we address include change in protein structure and dynamics upon binding inhibitors and with mutations, ligand binding strength and specificity, and bound water structure.
* GREEN CHEMISTRY
Ionic liquids and super critical CO2 have been identified as promising green solvents for biotransformation, enzyme catalysis and long-term preservation of biomolecules. Our objective is to elucidate molecular level interactions between biomolecules and ionic liquids, modulated kinetics of protein folding and increased solubilization & enhanced extraction of proteins and other hydrophilic substances in water-in-CO2 reverse micelles, etc.
* NANO CLUSTERS
We, perform first-principle quantum mechanical calculations of gold, silver and gold-silver binary clusters to understand their electronic structures, magic number, vibrational spectra, adsorption behavior, response to electric field, catalysis, etc.
* In-vitro STUDIES
While rationalizing experimental behavior of biomolecules using molecular dynamics simulation remain our forte, we have moved on to use MD as a central engine of experimental research by validating our findings from computational studies using various spectroscopic & calorimetric techniques. With leads from our computational data we perform inhibitor synthesis, enzymatic assays and drug design in our laboratory.