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- W2088773855 abstract "A significant limitation in our understanding of the molecular mechanism of biological nitrogen fixation is the uncertain composition of the FeMo-cofactor (FeMo-co) of nitrogenase. In this study we present a systematic, density functional theory-based evaluation of spin-coupling schemes, iron oxidation states, ligand protonation states, and interstitial ligand composition using a wide range of experimental criteria. The employed functionals and basis sets were validated with molecular orbital information from X-ray absorption spectroscopic data of relevant iron-sulfur clusters. Independently from the employed level of theory, the electronic structure with the greatest number of antiferromagnetic interactions corresponds to the lowest energy state for a given charge and oxidation state distribution of the iron ions. The relative spin state energies of resting and oxidized FeMo-co already allowed exclusion of certain iron oxidation state distributions and interstitial ligand compositions. Geometry-optimized FeMo-co structures of several models further eliminated additional states and compositions, while reduction potentials indicated a strong preference for the most likely charge state of FeMo-co. Mössbauer and ENDOR parameter calculations were found to be remarkably dependent on the employed training set, density functional, and basis set. Overall, we found that a more oxidized [MoIV-2FeII-5FeIII-9S2–-C4–] composition with a hydroxyl-protonated homocitrate ligand satisfies all of the available experimental criteria and is thus favored over the currently preferred composition of [MoIV-4FeII-3FeIII-9S2–-N3–] from the literature." @default.
- W2088773855 created "2016-06-24" @default.
- W2088773855 creator A5003666589 @default.
- W2088773855 creator A5084833975 @default.
- W2088773855 date "2011-05-05" @default.
- W2088773855 modified "2023-09-23" @default.
- W2088773855 title "Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor" @default.
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- W2088773855 doi "https://doi.org/10.1021/ic102446n" @default.
- W2088773855 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3105220" @default.
- W2088773855 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21545160" @default.
- W2088773855 hasPublicationYear "2011" @default.
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