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Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
We have used combined quantum mechanical and molecular mechanical (QM/MM) calculations to study the reaction mechanism of nitrogenase, assuming that none of the sulfide ligands dissociates. To avoid the problem that there is no consensus regarding the structure and protonation of the E(4) state, we...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley and Sons Inc.
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9305431/ https://www.ncbi.nlm.nih.gov/pubmed/35006641 http://dx.doi.org/10.1002/chem.202103933 |