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QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9

Christine M Bathelt1, Adrian J Mulholland, Jeremy N Harvey

  • 1Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantocks' Close, Bristol BS8 1TS, UK.

The Journal of Physical Chemistry. A
|August 30, 2008
PubMed

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In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
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