A Predictive Pattern of Computed Barriers for C−H Hydroxylation by Compound I of Cytochrome P450
Journal of the American Chemical Society2004Vol. 126(27), pp. 8362–8363
Citations Over TimeTop 10% of 2004 papers
Abstract
The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam.
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