Valence Bond Insights into the H-Abstraction Barrier in Cytochrome P450
The valence bond (VB) framework is widely recognized as a powerful tool for elucidating the electronic origins of activation energy barriers in chemical reactions. We employed ab initio VB calculations to investigate the hydrogen abstraction (H-abstraction) barrier in cytochrome P450 enzymes (P450s)...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/10/2242 |
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