Proton/electron affinity of Compound I/II in different HEM containing enzymes. – running

HEM containing enzymes – like CytP450 and peroxidase enzymes – are responsible for oxidation/reduction processes. Short-lived intermediates are formed during the catalytic cycle. From these two intermediates, called Compound I (CPDI) and Compound II (CPDII), have key importance in the oxidation of the substrate molecules: the proton and electron affinity of these have a great importance.
The goal of our work is to determine proton and electron affinity of some remarkable HEM containing enzymes, compare the results of enzymes have different functions. The applied methods are molecular mechanics (MM) and combined quantum mechanics/molecular mechanics (QM/MM) simulations.

Project owner:
Lábas Anikó (Szervetlen és Analitikai Kémia Tanszék)
Szervetlen és Analitikai Kémia Tanszék (VBK-IAACHEM)

Természettudományi Kutatóközpont