Abstract
We review density functional theory studies of various types of reactions performed by the cytochrome P450 family of enzymes. We describe the various reactions on equal footing with an emphasisis on models to predict sites of metabolism for an arbitrary molecule. The activation barriers range between 0 and 109 kJ/mol, depending more on the atoms surrounding the reactive site than on the type of reaction. Therefore, the intrinsic reactivity can rather well be predicted by simple chemical rules. However, for a full predictive model, the steric effects of the enzyme surrounding the heme group need also to be modeled, which often is harder.
| Original language | English |
|---|---|
| Pages (from-to) | 292-315 |
| Journal | Current Inorganic Chemistry |
| Volume | 2 |
| Publication status | Published - 2012 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry
Free keywords
- cytochromes P450
- heme
- density functional theory
- QM/MM