On the formation of Horseradish Peroxidase Compound I at high pH: New insights from ab initio molecular dynamics

Compound I formation at neutral or basic pH, starting from ferric peroxidase-peroxide complex has been described, for the first time, by ab initio molecular dynamics on doublet surface. A proton is initially transferred from peroxide complex to His42 and then is back donated to the other oxygen of the peroxide with simultaneous O-O peroxide bond breaking.