Studies on protein-protein, protein-ligand, and DNA-ligand interactions using molecular dynamics, binding free energy estimation and computational alanine scanning methods.
Conformational studies of important small molecules.
Pharmacophore modeling of VEGF inhibitors, MMP inhibitors, and other antiangiogenesis inhibitors, such as chalcone analogs.
Structure-based design and synthesis of EGFR and PI3K inhibitors as potential anti-cancer drug.