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Theoretical models based on the structure excerpted from the literature for Ni-C state of [NiFe] hydrogenase from Desulfovulgaris (Miyaszaki F) were considered. These models mainly possess either CO,CN and SO or CO,CO and SO ligands on the iron site. All the cysteinyl moieties of the models are in the amide form. In addition to the neutral forms, 1 charged forms of these models have been subjected...
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