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

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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Bibliographic Details
Main Authors: Hao Jiang, Oskar K. G. Svensson, Ulf Ryde
Format: Article
Language:English
Published: MDPI AG 2022-12-01
Series:Molecules
Subjects:
nitrogenase
redox potential
formal oxidation states
FeMo cluster
P-cluster
Online Access:https://www.mdpi.com/1420-3049/28/1/65

Internet

https://www.mdpi.com/1420-3049/28/1/65

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