Computational & Theoretical Research on Biochemistry, Biophysics & Biotechnology
The dynamic nature of biomolecules, encompassing their motion, flexibility, and conformational changes, is fundamental to their ability to carry out biological functions. Understanding these dynamic processes at the atomic and molecular level are crucial for modulating them. For this, I use various computational techniques spanning from all-atom molecular mechanics (MM) to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations in combination with different state-of-the-art enhanced sampling methods such as metadynamics and umbrella sampling. My research focuses on diverse, interesting, and challenging biochemical and biophysical processes that have great interest in drug discovery and biotechnology. It includes enzymatic reactions, conformational dynamics, molecular recognition, molecular transport, solvation, and peptide/nucleotide sequencing. Have a look at my Research and Publications for more details.