“…Model chemistry studies on mimicking the structures of the ferrous and the ferryl state of enzymes also greatly enhanced our understandings on Fe/αKG enzymes [ 5,75 ]. Furthermore, all these experimental efforts were joined by computational studies, in particular density functional theory (DFT) calculations [ [76][77][78][79] and more recently large-scale quantum mechanics/molecular mechanics (QM/MM) calculations [ [80][81][82][83], to elucidate the fundamental structural/function relationship of Fe/αKG enzymes.…”