Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods

@article{Dong2016ProtonationSO,
  title={Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods},
  author={Geng Dong and Ulf Ryde},
  journal={JBIC Journal of Biological Inorganic Chemistry},
  year={2016},
  volume={21},
  pages={383-394}
}
The [NiFe] hydrogenases catalyse the reversible conversion of H2 to protons and electrons. The active site consists of a Fe ion with one carbon monoxide, two cyanide, and two cysteine (Cys) ligands. The latter two bridge to a Ni ion, which has two additional terminal Cys ligands. It has been suggested that one of the Cys residues is protonated during the reaction mechanism. We have used combined quantum mechanical and molecular mechanics (QM/MM) geometry optimisations, large QM calculations… CONTINUE READING
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