Computational Biophysics and Chemistry
Assistant Professor (Since Jan 2009), Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal.
Post-doc. (Jan 2006 – Nov 2008), Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, with Prof. Harold A. Scheraga.
Post-doc. (Jan 2004 - Dec 2005), Department of Bioengineering, University of California, Berkeley, CA, with Prof. Teresa Head-Gordon.
Ph.D. (1997 - 2003), Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, Advisor: Prof. Biman Bagchi.
Our research program aims at development and application of state-of-the-art molecular simulation methods based on principles of statistical mechanics and quantum chemistry to understand various problems in contemporary Biophysics and Chemical Physics / Physical Chemistry.
It is well recognised that the function of a biological macromolecule (proteins and nucleic acids) is made possible through fluctuations of varying amplitude and duration around the folded conformation of the molecule. These motions are not simply the inherent property of molecules held together by relatively weak interactions, but rather evolve along paths that enhance their biological effectiveness. Our research focuses on deciphering the microscopic correlations between structure, conformational dynamics (operating at different lengh and time scales) and functions of these molecules, and the molecular mechanism underlying the coupling of their motions with the surrounding solvent environments.
Many eukaryotic proteins under physiological condition are structurally disordered in their isolated state (known as intrinsically disordered proteins, IDPs) and adopts well-defined tertiary structures only upon binding to their partner molecules. We are currently trying to understand the mechanism of this coupled folding and binding process exhibited by IDPs and the role of intrinsic structural disorder in determining numerous vital biological functions implicated in cell signalling and disease.
Furthermore, our group is actively involved in understanding of the structural and dynamical properties of the environmentally benign green-solvents, such as pure and hydrated ionic liquids, and the nature of solvation energetics and dynamics in these solvents, both under bulk and confined conditions. Other research activities in the group include multi-scale modeling and simulations of protein folding/unfolding, aggregation, and protein-drug interactions.
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