Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective
Keywords: αKAD, α-ketoacid dependent dioxygenases; DFT, density-functional theory; DFTB, density-functional tight-binding; EE, electronic embedding; FEP, free-energy perturbation; HPPD, 4-hydroxyphenylpyruvate dioxygenase; IPNS, isopenicillin N synthase; ME, mechan