Directed evolution of a promiscuous fungal peroxygenase from Chaetomium globosum

Long unbiased molecular dynamics (MD) simulations were conducted on the parental CglUPO and the AckBar variant to shed light on the observed opposite enantioselectivities in the oxidation of 1,2,3,4, tetrahydronaphthalene, (THN), as well as to reveal the origin of the observed anti-Markovnikov oxidation of styrene (STR). Reduced molecular dynamics (MD) trajectories (2,500 snapshots each, representing 0.5 μs of simulation in each replica) for both THN oxidation catalyzed by CglUPO and the AckBar and the epoxidation versus anti-Markovnikov Wacker oxidation selectivity in the reaction with styrene are provided.