Computational & Theoretical Research on Biochemistry, Biophysics & Biotechnology
The dynamic nature of biomolecules - their motion, flexibility, and conformational changes - is fundamental to biological function. Gaining atomic- and molecular-level insight into these dynamic processes is crucial for understanding and ultimately modulating biomolecular behavior.
To this end, I employ a broad range of computational approaches, spanning all-atom molecular mechanics (MM) to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations. These methods are combined with state-of-the-art enhanced sampling techniques, including metadynamics and umbrella sampling, to access rare events and complex free-energy landscapes.
My research addresses diverse, challenging, and biologically significant biochemical and biophysical processes with strong relevance to drug discovery and biotechnology. These include enzymatic reactions, conformational dynamics, molecular recognition, molecular transport, solvation phenomena, and nanopore sequencing.
Have a look at my Research and Publications for more details.