ONIOM investigations of the heme degradation mechanism by MhuD: the critical function of heme ruffling
Chang Yuan, Ying Zhang, Hongwei Tan, Xichen Li, Guangju Chen, Zongchao Jia
Abstract
energy barrier. We further analysed the electronic structure change along the reaction process. Our calculation discovered that the ruffled structure of oxoheme is critical to the regiospecificity and even atom location selectivity, as well as the reaction mechanism of the degradation process.
Topics & Concepts
HemeONIOMMechanism (biology)ChemistryFunction (biology)Degradation (telecommunications)HemeproteinBiophysicsBiochemistryCell biologyBiologyPhysicsEngineeringCatalysisEnzymeTelecommunicationsQuantum mechanicsHeme Oxygenase-1 and Carbon MonoxideCO2 Reduction Techniques and CatalystsCovalent Organic Framework Applications