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- W2023809002 abstract "Recent theoretical contributions to the elucidation of mechanisms for iron containing enzymes are reviewed. The method used in most of these studies is hybrid density functional theory with the B3LYP functional. Three classes of enzymes are considered, the mononuclear non-heme enzymes, enzymes containing iron dimers, and heme-containing enzymes. Mechanisms for both dioxygen and substrate activations are discussed. The reactions usually go through two half-cycles, where a high-valent intermediate FeIVO species is created in the first half-cycle, and the substrate reactions involving this intermediate occur in the second half-cycle. Similarities between the three classes of enzymes dominate, but significant differences also exist." @default.
- W2023809002 created "2016-06-24" @default.
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- W2023809002 creator A5051024389 @default.
- W2023809002 creator A5066524853 @default.
- W2023809002 creator A5068989141 @default.
- W2023809002 date "2006-04-01" @default.
- W2023809002 modified "2023-10-12" @default.
- W2023809002 title "Theoretical studies of enzyme mechanisms involving high-valent iron intermediates" @default.
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- W2023809002 doi "https://doi.org/10.1016/j.jinorgbio.2006.01.015" @default.
- W2023809002 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16513176" @default.
- W2023809002 hasPublicationYear "2006" @default.
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