We specialize in integrating computational and experimental techniques to investigate disease mechanisms and drug reformulation strategies. Using advanced computational techniques such as molecular dynamics simulations, quantum computing, machine learning, and protein-ligand docking, we explore the behavior and interactions of biomolecular complexes at atomistic level. Our focus includes analyzing changes in protein structure and dynamics upon inhibitor binding and mutations, ligand binding strength and specificity, and the structure of bound water. We also improvise on biomaterials, nucleic acids' stability, and drug formulation by leveraging the unique properties of ionic liquids (ILs) to develop novel therapeutics. To validate our computational findings, we perform comprehensive in-vitro and in-vivo studies using a range of experimental techniques. Read more