Reductive cleavage of the O-O bond in multicopper oxidases: a QM/MM and QM study
The key step in the reaction mechanism of multicopper oxidases (MCOs)-the cleavage of the O-O bond in O-2-has been investigated using combined quantum mechanical and molecular mechanical (QM/MM) methods. This process represents a reaction pathway from the peroxy intermediate after it accepts one electron from the nearby type-1 Cu site to the experimentally-observed native intermediate, which is th
