Associate Professor

Ph.D, Indian Institute of Technology Kanpur

M.S, University of Calcutta

Room No. BT 504
Tel:91-44-2257-4122(O)
      91-44-2257 5125(L)
      91-44-2257 6122(R)
sanjibs@iitm.ac.in
Dept of Biotechnology
IIT Madras

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Research Interests

* 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.