SANJIB SENAPATI
Assistant Professor
Computational Biophysics

Room No. BT 503
Tel: 91-44-2257 4122 (O)
91-44-2257 5125 (L)
91-44-2257 6122 (R)
sanjibs@iitm.ac.in
Lab Website

Research Interests

Computational Biophysics:

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. Our long term goal is the understanding of underlying concepts that will accelerate the structure-based drug discovery process.


Computational Green Chemistry:

Supercritical carbon dioxide has been identified as a promising environmentally benign solvent. However, nonvolatile hydrophilic substances such as proteins, ions, and most catalysts are insoluble in CO2. Our objective is to make CO2 accessible to proteins and other nonvolatile hydrophilic substances by producing water-in-CO2 microemulsions. Our current research in this area focuses on designing surfactants that stabilize the aqueous domain in supercritical CO2 by the formation of reverse micelles. This has applications in protein extraction, emulsion polymerization, and as a media for reactions between polar and nonpolar molecules.

Educational Background

*    PhD.: Theoretical Chemistry, Indian Institute of Technology, Kanpur, India, 2001.