I am Ramanujan Faculty at Department of Chemistry, IIT Dharwad and a computational chemist by training. My research focuses on the development of computational methods to address problems in biochemistry, with particular emphasis on emerging drug discovery and design technologies. I am broadly interested in understanding fundamental biochemical phenomena at the molecular level and in translating theoretical and computational insights into practical tools for biomedical applications.

Previously, I worked as Research Associate Faculty at Department of Pharmaceutical Sciences University of Maryland Baltimore, USA. My research focus at UMB was towards the development of Drude General Force-field and free energy estimation methods which are essential tools for modelling the energetics and kinetics of biomolecular systems and their interactions with small molecules. In the process, we have developed computer programs that allows for optimization and generalization of CHARMM additive and Drude Polarizable force-field parameters, namely FFParam and pyDGenFF. We had a breakthrough moment in free energy calculations, where we developed a method for estimation of free energy of drug-like molecules while accounting for water in the active site of the target protein. Our method, SILCS-WATER is much faster than Free-Energy-Perturbation method which is considered GOLD Standard for free energy estimation.

I also work in collaboration with experimental groups on various projects where we provide atomistic level description of a chemical phenomena. You may find some interesting work on drug design and differential solubility of E and Z conformers described in research section.

Higher Education

After finishing higher secondary education from my hometown Dehri-on-sone, Bihar, I joined Banaras Hindu University (2006-09) for Bachelor’s degree with honors in Chemistry. In my third year, I developed keen interest in Quantum Chemistry which I envisioned to pursue further.

That’s when I joined University of Hyderabad (2009-11) for my Master’s degree in Chemistry, where I learnt a great deal of theoretical chemistry and its applications. In the semester break, I got IAS summer research fellowship award which I exercised at IISER Trivandrum (May-July 2010) with Prof. E.D. Jemmis.

With my continued interest in the subject, I joined Prof. Shridhar Gadre for my Ph.D. degree at IIT Kanpur (2011-17), where I developed models for molecular electrostatic potential which includes lone pairs, electronegativity and zero flux surface in electric field of molecules. We implemented these topological analysis features in software package DAMQT which we continue to develop.