Jayashrita Debnath

I am a computational chemist by training, with a deep interest in understanding biomolecular interactions and dynamics. My research focuses on exploring large-scale protein conformational changes, binding and unbinding kinetics, and interactions between biomolecules and small-molecule drugs.

During my doctoral and postdoctoral research, I have primarily worked on molecular dynamics simulations, developing enhanced sampling algorithms and machine learning–based tools for analyzing complex molecular trajectories. My goal is to uncover how molecular structure, motion, and energetics converge to determine biological function.

My fascination with molecular processes began during my undergraduate studies, where I investigated reaction mechanisms in the gas phase using quantum chemical calculations. Watching chemical bonds form and break at the atomic level sparked my curiosity and drew me toward molecular dynamics simulations. Over time, my research evolved from studying small gas-phase molecules to observing the intricate dance of large proteins in explicit solvent environments.

When I am not watching simulation movies or writing codes, I enjoy photography.