QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure

Benediktsson, Bardi; Þórhallsson, Albert Þ.; Bjornsson, Ragnar

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dc.contributor	Háskóli Íslands
dc.contributor	University of Iceland
dc.contributor.author	orcid.org/0000-0002-1578-9126 Benediktsson, Bardi
dc.contributor.author	Þórhallsson, Albert Þ.
dc.contributor.author	orcid.org/0000-0003-2167-8374 Bjornsson, Ragnar
dc.date.accessioned	2018-08-29T13:48:42Z
dc.date.available	2018-08-29T13:48:42Z
dc.date.issued	2018
dc.identifier.citation	Benediktsson, B., Thorhallsson, A. T., & Bjornsson, R. (2018). QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure. Chemical Communications, 54(53), 7310-7313. doi:10.1039/C8CC03793K
dc.identifier.issn	1359-7345
dc.identifier.issn	1364-548X (eISSN)
dc.identifier.uri	https://hdl.handle.net/20.500.11815/816
dc.description.abstract	A new 1.2 Å crystal structure of vanadium nitrogenase, isolated under turnover conditions, recently revealed a light atom ligand (OH or NH) replacing the bridging S2B sulfide of the FeV cofactor. QM/MM calculations on the new structure now reveal the light-atom ligand to be a bridging hydroxo group, probably derived from water binding to the cofactor.
dc.description.sponsorship	R. B. acknowledges support from the Icelandic Research Fund, grants 141218051 and 162880051, and the University of Iceland Research Fund. R. B. thanks Oliver Einsle for useful discussions. Open Access funding provided by the Max Planck Society
dc.format.extent	7310-7313
dc.language.iso	en
dc.publisher	Royal Society of Chemistry (RSC)
dc.relation.ispartofseries	Chemical Communications;54(53)
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	Materials Chemistry
dc.subject	Electronic, Optical and Magnetic Materials
dc.subject	General Chemistry
dc.subject	Surfaces, Coatings and Films
dc.subject	Metals and Alloys
dc.subject	Ceramics and Composites
dc.subject	Catalysis
dc.subject	Efnafræði
dc.subject	Ástand efnis
dc.subject	Málmar
dc.subject	Kristallafræði
dc.subject	Efnasambönd
dc.title	QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure
dc.type	info:eu-repo/semantics/article
dcterms.license	Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
dc.description.version	Peer Reviewed
dc.identifier.journal	Chemical Communications
dc.identifier.doi	10.1039/C8CC03793K
dc.contributor.department	Raunvísindastofnun (HÍ)
dc.contributor.department	Science Institute (UI)
dc.contributor.school	Verkfræði- og náttúruvísindasvið (HÍ)
dc.contributor.school	School of Engineering and Natural Sciences (UI)