A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450 |
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| Authors: | de Visser Sam P Kumar Devesh Cohen Shimrit Shacham Ronen Shaik Sason |
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| Institution: | Department of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel. |
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| 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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