Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase

We have calculated redox potentials of the two metal clusters in Mo-nitrogenase with quantum mechanical (QM) calculations. We employ an approach calibrated for iron–sulfur clusters with 1–4 Fe ions, involving QM-cluster calculations in continuum solvent and large QM systems (400–500 atoms), based on...

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Detalles Bibliográficos
Autores principales: Jiang, Hao, Svensson, Oskar K. G., Ryde, Ulf
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9822455/
https://www.ncbi.nlm.nih.gov/pubmed/36615260
http://dx.doi.org/10.3390/molecules28010065

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9822455/
https://www.ncbi.nlm.nih.gov/pubmed/36615260
http://dx.doi.org/10.3390/molecules28010065

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