Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes
(2012) In Current Inorganic Chemistry 2. p.292-315- 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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3412406
- author
- Rydberg, Patrik LU ; Olsen, Lars and Ryde, Ulf LU
- organization
- publishing date
- 2012
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- cytochromes P450, heme, density functional theory, QM/MM
- in
- Current Inorganic Chemistry
- volume
- 2
- pages
- 292 - 315
- publisher
- Bentham Science Publishers
- ISSN
- 1877-9441
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- 0a3accc0-6b35-4ba1-84f6-d4c50bc4d413 (old id 3412406)
- date added to LUP
- 2016-04-01 13:00:08
- date last changed
- 2022-01-23 02:23:54
@article{0a3accc0-6b35-4ba1-84f6-d4c50bc4d413, 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.}}, author = {{Rydberg, Patrik and Olsen, Lars and Ryde, Ulf}}, issn = {{1877-9441}}, keywords = {{cytochromes P450; heme; density functional theory; QM/MM}}, language = {{eng}}, pages = {{292--315}}, publisher = {{Bentham Science Publishers}}, series = {{Current Inorganic Chemistry}}, title = {{Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes}}, url = {{https://lup.lub.lu.se/search/files/3100738/3412409.pdf}}, volume = {{2}}, year = {{2012}}, }