Reaction Mechanism of Low-Spin Iron(III)- and Cobalt(III)-Containing Nitrile Hydratases: A Quantum Mechanics Investigation.

@article{Prejan2017ReactionMO,
  title={Reaction Mechanism of Low-Spin Iron(III)- and Cobalt(III)-Containing Nitrile Hydratases: A Quantum Mechanics Investigation.},
  author={Mario Prejan{\`o} and Tiziana Marino and C. Rizzuto and Jos{\`e} Carlos Madrid Madrid and N. Russo and M. Toscano},
  journal={Inorganic chemistry},
  year={2017},
  volume={56 21},
  pages={
          13390-13400
        }
}
  • Mario Prejanò, Tiziana Marino, +3 authors M. Toscano
  • Published 2017
  • Chemistry, Medicine
  • Inorganic chemistry
  • To elucidate the catalytic mechanism of cobalt(III)-benzonitrile and iron(III)--pivalonitrile hydratases, we have performed at density functional level a study using the cluster model approach. Computations were made in a protein framework. Following the suggestions given in a recent work on the analogous enzyme Fe(III)-NHase, we have explored the feasibility of a new working mechanism of examined enzymes. According to our results, after the formation of enzyme substrate complex, the reaction… CONTINUE READING
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