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, Blasiak, Leah C., Marzari, Nicola, Drennan, Catherine L.
Other Authors: Massachusetts Institute of Technology. Department of Biology
Format: Article
Language:en_US
Published: American Chemical Society 2011
Online Access:http://hdl.handle.net/1721.1/67699
https://orcid.org/0000-0001-5486-2755
https://orcid.org/0000-0001-9342-0191

Internet

http://hdl.handle.net/1721.1/67699
https://orcid.org/0000-0001-5486-2755
https://orcid.org/0000-0001-9342-0191

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