My research focuses on computer-aided drug design, virtual screening, and multi‑scale molecular dynamics (MD) simulations to understand the structure-function relationships of proteins at the atomic‑level and to use these insights for drug design. The fundamental questions I am trying to answer are: What are the sequence and structural determinants of stability of protein assemblies and their functional dynamics? What are the fundamentals of ligand binding and protein-protein interactions? How can we translate this knowledge into the design of new and better drug candidates?
I develop and apply approaches to model and simulate large biomolecular complexes involved in important cellular processes namely cell motility (actin filaments), xenobiotic metabolism (cytochrome P450 and redox proteins) and inter-protein electron transfer processes using multi-scale molecular dynamics (MD) simulation methodologies, - at the heart of which is the aim of reaching a sufficiently long time scale while maintaining a realistic description. Therefore, based on expertise I gained so far, I have been successfully using a multi-scale MD simulations approach in which I combine efficient sampling techniques at a Martini coarse-grained level, 4 atoms to 1 bead coarse-grain force field for biomolecules (http://cgmartini.nl/), with more expensive but more detailed atomistic models in high‑performance computational tools such as Gromacs, Amber, NAMD MD simulation packages.
During my Ph.D. and postdoctoral tenure, I have brought several major and auxiliary projects to successful completion. Several of these studies have been published in peer-reviewed international journals and a few manuscripts are under review/preparation. Collectively, I have 26 research publications with an author’s h-index of 9 and 246 citations (https://scholar.google.com).
