Computational & Theoretical Research on Biochemistry, Biophysics & Biotechnology
My research addresses diverse and challenging 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. To tackle these problems, I employ multiscale computational modeling approach, spanning atomistic to coarse-grained resolutions and ranging from classical force-field molecular dynamics (MD) to hybrid quantum mechanics/molecular mechanics (QM/MM) MD simulations. These techniques are further combined with state-of-the-art enhanced sampling methods, including metadynamics and umbrella sampling, to probe rare events and map complex free-energy landscapes.
Have a look at my Research and Publications for more details.