First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity

First-principles study of non-heme Fe(II) halogenase SyrB2 reactivity

GGA+U methodology details and explanation, linear-response U values, U dependent splittings, bond lengths, reaction steps, dissociation energies, occupation matrices and oxidation states, and additional structural parameters. This material is available free of charge via the Internet at http://pubs....

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Bibliographic Details
Main Authors: Kulik, Heather Janine (Contributor), Blasiak, Leah C. (Contributor), Marzari, Nicola (Contributor), Drennan, Catherine L. (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Biology (Contributor), Massachusetts Institute of Technology. Department of Chemistry (Contributor), Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor), Drennan, Catherine L (Contributor)
Format: Article
Language:English
Published: American Chemical Society, 2011-12-15T19:09:46Z.
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