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QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure
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| Title: | QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure |
| Author: |
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| Date: | 2018 |
| Language: | English |
| Scope: | 7310-7313 |
| University/Institute: | Háskóli Íslands University of Iceland |
| School: | Verkfræði- og náttúruvísindasvið (HÍ) School of Engineering and Natural Sciences (UI) |
| Department: | Raunvísindastofnun (HÍ) Science Institute (UI) |
| Series: | Chemical Communications;54(53) |
| ISSN: | 1359-7345 1364-548X (eISSN) |
| DOI: | 10.1039/C8CC03793K |
| Subject: | Materials Chemistry; Electronic, Optical and Magnetic Materials; General Chemistry; Surfaces, Coatings and Films; Metals and Alloys; Ceramics and Composites; Catalysis; Efnafræði; Ástand efnis; Málmar; Kristallafræði; Efnasambönd |
| URI: | https://hdl.handle.net/20.500.11815/816 |
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
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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.
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Rights:Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
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