Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.

@article{Schneboom2004QuantumMM,
  title={Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.},
  author={Jan C Sch{\"o}neboom and Shimrit Cohen and Hai Lin and Sason Shaik and Walter Thiel},
  journal={Journal of the American Chemical Society},
  year={2004},
  volume={126 12},
  pages={4017-34}
}
The stereospecific cytochrome P450-catalyzed hydroxylation of the C(5)-H((5-exo)) bond in camphor has been studied theoretically by a combined quantum mechanical/molecular mechanical (QM/MM) approach. Density functional theory is employed to treat the electronic structure of the active site (40-100 atoms), while the protein and solvent environment (ca. 24,000 atoms) is described by the CHARMM force field. The calculated energy profile of the hydrogen-abstraction oxygen-rebound mechanism… CONTINUE READING

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