First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO<sub>2</sub> to/from the C-Cluster
Raffaella Breglia, Federica Arrigoni, Matteo Sensi, Claudio Greco, Piercarlo Fantucci, Luca De Gioia, Maurizio Bruschi
Abstract
redox state.
Topics & Concepts
ChemistryCarbon monoxide dehydrogenaseCarbon monoxideDensity functional theoryCluster (spacecraft)ProtonationReactivity (psychology)Computational chemistryActive siteDissociation (chemistry)Context (archaeology)CatalysisStereochemistryOrganic chemistryMedicineBiologyPaleontologyAlternative medicinePathologyIonComputer scienceProgramming languageCO2 Reduction Techniques and CatalystsMetal-Catalyzed Oxygenation MechanismsMetalloenzymes and iron-sulfur proteins