Computational Understanding on Structural and Bonding Aspects of Molecules and Enzymes

Atomic and electronic structure is the origin of all the chemical and physical properties of chemical matter. Knowing the structure of molecules is extremely helpful to interpretthe experimental outcomes of various structural characterizations, reactivity and as well improves and predicts the properties of novel materials. Depicting the bonding aspects of the chemical matter is the holy grail of structural chemistry.

In this perspective, I will illustrate the insights that have emerged from theoretical studies on borodiphospholes and phosphodiesterase enzyme.In borodiphospholes, we found a structural diversity in various isolobalcyclopentadienyl ligands and through molecular orbital studies we depict the bonding aspects and origin for different stability of structures. Interestingly, in phosphodiesteraseenzymes we unravel the origin for secondary structural changes in the protein and how the structure is influential withcrystalline pH conditions and further implications in designing inhibitors. I finally discuss the strategic plan to model spectroscopic properties of the metalloenzymes and a few challenging enzymatic oxidation reactions that shall open up new vistas in understanding these enzymes.