CHAPTER 10: Modeling O₂-dependent Heme Enzymes: A Quick Guide for Non-experts

In this chapter, we provide an introduction and short review on how in silico techniques have been used to model O₂-dependent heme enzymes. We aim at presenting a quick but wide assessment of different computational tools, including diverse bioinformatics and molecular modeling techniques. To perform such analysis, we focus on three different enzymes: the superfamily of Cytochrome P450 monooxygenases and the two related enzymes tryptophan 2,3-dioxygenase and indoleamine 2,3-dioxygenase. We hope that this overview will inspire the use of modeling tools, which, as shown here, have significantly contributed to the advance of mechanistic and design studies in these heme enzymes.