Cofactor-free ActVA-Orf6 monooxygenase catalysis<i>via</i>proton-coupled electron transfer: a QM/MM study
Xue Li, Xing Li, Qiaoyu Zhang, Peng Lv, Yu Jia, Donghui Wei
Abstract
derived from experimental kinetic data. Our mechanistic study not only helps to deeply understand the fundamental mechanism of metal-free and cofactor-free oxidase and oxygenase catalyzed different reactions, but also discloses a new route that proceeds through the processes of PCET and the open-shell singlet transition state.
Topics & Concepts
ChemistryProton-coupled electron transferElectron transferQM/MMCatalysisCofactorSinglet statePhotochemistryMolecular dynamicsComputational chemistryStereochemistryEnzymeOrganic chemistryExcited statePhysicsNuclear physicsMetal-Catalyzed Oxygenation MechanismsPhotosynthetic Processes and MechanismsPorphyrin and Phthalocyanine Chemistry