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Quantum-mechanical studies of reactions performed by cytochrome P450 enzymes

Rydberg, Patrik LU ; Olsen, Lars and Ryde, Ulf LU (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.
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author
organization
publishing date
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
id
0a3accc0-6b35-4ba1-84f6-d4c50bc4d413 (old id 3412406)
date added to LUP
2013-01-30 06:48:49
date last changed
2016-09-30 05:43:32
@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},
  keyword      = {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},
  volume       = {2},
  year         = {2012},
}