Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity

Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity Vennelakanti, Vyshnavi; Jeon, Mugyeom; Kulik, Heather J Mononuclear Fe enzymes such as heme-containing cytochrome P450 enzymes catalyze a variety of C-H activation reactions under ambient conditions, and they represent an attractive platform for engineering reactivity through changes to the native enzyme. Using density functional theory, we study both native Fe and non-native group 8 (Ru,