Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations
Christine Schulz, Rebeca G. Castillo, Dimitrios A. Pantazis, Serena DeBeer, Frank Neese
Abstract
, with the most likely topology involving mono-oxo-bridged Fe ions and alternate terminal Fe-oxo and Fe-hydroxo groups that interact via intramolecular hydrogen bonding. The implications of an open-core intermediate Q on the reaction mechanism of sMMO are discussed.
Topics & Concepts
ChemistryMethane monooxygenaseIntramolecular forceX-ray absorption spectroscopySpectroscopyCatalytic cycleExtended X-ray absorption fine structureCrystallographyAbsorption spectroscopyNuclear magnetic resonance spectroscopyQuantum chemistryCatalysisComputational chemistryChemical physicsStereochemistryCrystal structureOrganic chemistrySupramolecular chemistryPhysicsQuantum mechanicsMetal-Catalyzed Oxygenation MechanismsPhotosynthetic Processes and MechanismsMetal complexes synthesis and properties