Computational Enzymology

Graduate

Computational enzymology is the study of all enzyme-related aspects using computers. It is a powerful and insightful approach for investigating and elucidating the properties, behaviours, and mechanisms of enzymes as well as related aspects such as protein-protein and protein-drug interactions. For instance, it includes mining databases to identify potential ligands (drugs), molecular dynamics (MD) simulations to examine the dynamic behaviour of enzymes including ligand binding, and quantum mechanics/molecular mechanics (QM/MM) methods to elucidate their catalytic mechanisms. In this course we will discuss and learn about these and other approaches of computational enzymology. In particular, we will examine and learn how such methods and approaches can be applied, often complementarily, to understand a desired aspect of the biological chemistry, role(s), and/or properties of enzymes (3 lecture hours a week).