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...

Popoln opis

Bibliografske podrobnosti

Principais autores:	Hao Jiang, Oskar K. G. Svensson, Ulf Ryde
Format:	Artigo
Jezik:	Inglês
Izdano:	MDPI AG 2022-12-01
Serija:	Molecules
Teme:	nitrogenase redox potential formal oxidation states FeMo cluster P-cluster
Online dostop:	https://www.mdpi.com/1420-3049/28/1/65
Oznake:	Označite Brez oznak, prvi označite!