QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure
| dc.contributor | Háskóli Íslands | en_US |
| dc.contributor | University of Iceland | en_US |
| dc.contributor.author | Benediktsson, Bardi | |
| dc.contributor.author | Þórhallsson, Albert Þ. | |
| dc.contributor.author | Bjornsson, Ragnar | |
| dc.contributor.department | Raunvísindastofnun (HÍ) | en_US |
| dc.contributor.department | Science Institute (UI) | en_US |
| dc.contributor.school | Verkfræði- og náttúruvísindasvið (HÍ) | en_US |
| dc.contributor.school | School of Engineering and Natural Sciences (UI) | en_US |
| dc.date.accessioned | 2018-08-29T13:48:42Z | |
| dc.date.available | 2018-08-29T13:48:42Z | |
| dc.date.issued | 2018 | |
| 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. | en_US |
| 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 | en_US |
| dc.description.version | Peer Reviewed | en_US |
| dc.format.extent | 7310-7313 | en_US |
| 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 | en_US |
| dc.identifier.doi | 10.1039/C8CC03793K | |
| dc.identifier.issn | 1359-7345 | |
| dc.identifier.issn | 1364-548X (eISSN) | |
| dc.identifier.journal | Chemical Communications | en_US |
| dc.identifier.uri | https://hdl.handle.net/20.500.11815/816 | |
| dc.language.iso | en | en_US |
| dc.publisher | Royal Society of Chemistry (RSC) | en_US |
| dc.relation.ispartofseries | Chemical Communications;54(53) | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | Materials Chemistry | en_US |
| dc.subject | Electronic, Optical and Magnetic Materials | en_US |
| dc.subject | General Chemistry | en_US |
| dc.subject | Surfaces, Coatings and Films | en_US |
| dc.subject | Metals and Alloys | en_US |
| dc.subject | Ceramics and Composites | en_US |
| dc.subject | Catalysis | en_US |
| dc.subject | Efnafræði | en_US |
| dc.subject | Ástand efnis | en_US |
| dc.subject | Málmar | en_US |
| dc.subject | Kristallafræði | en_US |
| dc.subject | Efnasambönd | is |
| dc.title | QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |
| dcterms.license | Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence | en_US |
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