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  • Title: A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450.
    Author: de Visser SP, Kumar D, Cohen S, Shacham R, Shaik S.
    Journal: J Am Chem Soc; 2004 Jul 14; 126(27):8362-3. PubMed ID: 15237977.
    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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