Sanjib Senapati

Associate Professor

Ph.D, Indian Institute of Technology Kanpur

M.S, University of Calcutta

Room No. BT 504
      91-44-2257 5125(L)
      91-44-2257 6122(R)
Dept of Biotechnology
IIT Madras

Research Interest
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Research Interests


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.


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.


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.