The molecular mechanism of the catalase reaction.

@article{AlfonsoPrieto2009TheMM,
  title={The molecular mechanism of the catalase reaction.},
  author={Mercedes Alfonso-Prieto and Xevi Biarn{\'e}s and Pietro Vidossich and Carme Rovira},
  journal={Journal of the American Chemical Society},
  year={2009},
  volume={131 33},
  pages={
          11751-61
        }
}
Catalases are ubiquitous enzymes that prevent cell oxidative damage by degrading hydrogen peroxide to water and oxygen (2H(2)O(2) --> 2 H(2)O + O(2)) with high efficiency. The enzyme is first oxidized to a high-valent iron intermediate, known as Compound I (Cpd I) which, in contrast to other hydroperoxidases, is reduced back to the resting state by further reacting with H(2)O(2). By means of hybrid QM/MM Car-Parrinello metadynamics simulations, we have investigated the mechanism of the… CONTINUE READING
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