Carbon Monoxide Binding to the Iron–Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation
Nico Spiller, Ragnar Björnsson, Serena DeBeer, Frank Neese
Abstract
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Topics & Concepts
ChemistryNitrogenaseCarbon monoxideCarbon monoxide dehydrogenaseQM/MMFerredoxinDensity functional theoryElectronic structureCofactorRedoxBridging (networking)CrystallographyComputational chemistryMolecular dynamicsInorganic chemistryNitrogen fixationCatalysisOrganic chemistryComputer scienceEnzymeComputer networkBiochemistryNitrogenMetalloenzymes and iron-sulfur proteinsElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen Reduction