Our research focuses on the area of computational chemistry for studying non-covalent interactions in order to answer important questions in fields ranging from biochemistry to materials chemistry. These interactions can be of transition metal-ligand, biological macromolecule (protein, DNA, RNA, etc) – small molecule (substrate, inhibitor, etc), and energy storing porous host (metal organic frameworks, etc) – guest molecule (H₂, N₂). We are currently utilizing/combining state of the art computational methods such as Quantum Mechanics, Molecular Docking, Molecular Dynamics, Text/Data Mining, and Machine Learning.