Computational Catalysis: For Rationalizations and Predictions

A molecule and its non-superimposable mirror image are called enantiomers. Enantiomers often exhibit interesting difference in properties when interacts with a chiral species, including plane-polarized light. Contrasting biological activity of L-DOPA and D-DOPA, or the deleterious action of one of the enantiomers of thalidomide, a drug used in the sixties, point to the importance of optically pure enantiomers for medicinal applications. Depleting natural resources necessitates development of efficient methods of synthesis of enantiomers from smaller building blocks. However, the discovery of such methods is highly empirical and involves tedious trail and error attempts. We use quantum chemical computations to establish the molecular origin of enantioselectivity. The presentation would encompass a few contemporary examples of asymmetric catalysis and highlight our efforts to predict newer catalysts – both by using quantum chemical and machine learning tools.