External Electric Field Can Control the Catalytic Cycle of Cytochrome P450 cam : A QM/MM Study
Wenzhen Lai, Hui Chen, Kyung‐Bin Cho, Sason S. Shaik · The Journal of Physical Chemistry Letters · 2010
This Letter presents a systematic study of effects of external electric fields (EEFs) on the key species and steps in the catalytic cycle of cytochrome P450 cam . The QM/MM/EEF results demonstrate that an EEF can exert significant effects on the entire catalytic cycle of P450. The EEF will control the initial gating of the cycle, its rate-determining step, its O 2 uptake, the geometry of its resting state, and the spin-state ordering and electronic structure of its various active species. Furthermore, the EEF has a potential of controlling the bond activation reactions of the active species as well. These effects are pronounced when the EEF is aligned perpendicular to the porphyrin plane.