Cargando…
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...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
|
| Materias: | |
| 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 |