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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Principais autores:	Hao Jiang, Oskar K. G. Svensson, Ulf Ryde
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2022-12-01
coleção:	Molecules
Assuntos:	nitrogenase redox potential formal oxidation states FeMo cluster P-cluster
Acesso em linha:	https://www.mdpi.com/1420-3049/28/1/65
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