Design of a functional nitric oxide reductase within a myoglobin scaffold.

In recent years, significant progress has been made in the computational design of functional artificial enzymes. When combined with directed evolution protocols, their efficiencies are comparable to those obtained with catalytic antibodies. In comparison, the in silico creation of artificial metalloenzymes remains challenging. This could be due to the difficulty in computing both the transition states for metal-catalyzed reactions and the corresponding entatic state for a metalloenzyme. To circumvent these challenges, two complementary approaches have been successfully pursued: