Synergistic Charge Transfer Effect in Ferrous Heme–CO Bonding within Cytochrome P450

Synergistic Charge Transfer Effect in Ferrous Heme–CO Bonding within Cytochrome P450

We conducted ab initio valence bond (VB) calculations employing the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) methods to investigate the nature of the coordination bonding between ferrous heme and carbon monoxide (CO) within cytochrome P450. These calculati...

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Bibliographic Details
Main Authors: Enhua Zhang, Hajime Hirao
Format: Article
Language:English
Published: MDPI AG 2024-02-01
Series:Molecules
Subjects:
cytochrome P450
carbon monoxide
coordination bonding
charge transfer
valence bond theory
Online Access:https://www.mdpi.com/1420-3049/29/4/873

Internet

https://www.mdpi.com/1420-3049/29/4/873

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