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Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin

Electronic structure calculations using the density-functional theory (DFT) have been performed to analyse the effect of water molecules and protonation on the heme group of peroxidases in different redox (ferric, ferrous, compounds I and II) and spin states. Shared geometries, spectroscopic propert...

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Detalles Bibliográficos
Autores principales:	Ramos, Daniel R., Furtmüller, Paul G., Obinger, Christian, Peña-Gallego, Ángeles, Pérez-Juste, Ignacio, Santaballa, J. Arturo
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9952403/ https://www.ncbi.nlm.nih.gov/pubmed/36829861 http://dx.doi.org/10.3390/antiox12020303

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