I am a computational chemist, Associate Professor and Head of the Department of Chemistry at SR University, Warangal. My work uses quantum mechanical and multiscale simulation to explain how molecules interact, react and bind, and increasingly combines these methods with AI and machine learning to speed up drug and materials discovery.

I earned my PhD in Chemistry from IISER Pune (2019), where I studied nuclear quantum effects and hydrogen bonding in the HIV/cancer inhibitor ellipticine. That work was named a 2016 Journal of Chemical Physics Editor’s Choice article. I then held research positions at IISER Thiruvananthapuram and the Raman Research Institute, Bengaluru. From 2021 to 2026 I was an Assistant Professor (Research) at Gdańsk University of Technology, Poland. There I worked on the structural basis of antifungal selectivity in topoisomerase II and on the low-barrier hydrogen bond that governs the binding and resistance profile of the antitubercular drug bedaquiline.

I have authored 40 publications in journals including J. Am. Chem. Soc., Angewandte Chemie, Adv. Func. Mat. and Proc. Nat. Acad. Sci., with 643 citations, an h-index of 16 and an i10-index of 18. Twenty-five of my papers are in Q1 journals, seven of them in the top 10%. I have held several competitive research grants, including the Nobelium and Europium awards, and have been an academic visitor at the University of Zurich, Switzerland the University of Jyväskylä, Finland and KIT Germany.

I enjoy teaching and community building. I have organised 13 workshops and courses, including the 2026 ORCA workshop and CADD course, and I mentor students in computational methods. I am keen to build an AI-enabled drug discovery group that links simulation with experimental collaborators.