My overall objectives are to elucidate target specificity and selectivity of candidate ligand molecules, thermodynamic aspects of protein-protein, protein-ligand interactions, atomic level queries of xenobiotics metabolism and toxicity. One of the major goals of my research is to develop novel computational algorithms which can be used to reduce the drug design time period, increase the success rate and economize the drug discovery process. I utilize QSAR approach, molecular docking, quantum mechanical calculations, brownian dynamics and molecular dynamics simulations in order to understand the biomolecular recognition phenomenon. Additionally, I use ab initio and density functional theory on small inorganic and organic molecules to investigate the nature of non-covalent interactions, electronic transitions, orbital interactions, energies, thermodynamic aspects of chemical transformation, catalytic reactivity, molecular vibrations, nuclear magnetic resonance (NMR) chemical shifts, etc.
A brief summary of my research interests: