Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor
Bardi Benediktsson, Ragnar Björnsson
Abstract
state of FeMoco. Furthermore, V-Fe interactions in FeVco are not as strong compared to Mo-Fe interactions in FeMoco. These clear differences in the electronic structures of otherwise similar cofactors suggest an explanation for distinct differences in reactivity.
Topics & Concepts
ChemistryNitrogenaseVanadiumCrystal structureCrystallographyElectronic structureMolybdenumLigand (biochemistry)Computational chemistryChemical physicsInorganic chemistryNitrogen fixationNitrogenOrganic chemistryReceptorBiochemistryMetalloenzymes and iron-sulfur proteinsMetal-Catalyzed Oxygenation MechanismsAmmonia Synthesis and Nitrogen Reduction