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

• Main Authors: Daniel R. Ramos (Author), Paul G. Furtmüller (Author), Christian Obinger (Author), Ángeles Peña-Gallego (Author), Ignacio Pérez-Juste (Author), J. Arturo Santaballa (Author)
• Format: Book
• Published: MDPI AG, 2023-01-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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...