We present a density functional study on models of the Fe(II) and Fe(III)−cytochrome c prosthetic groups. Our calculations indicate that most of the well-known stability of Fe(II) relative to Fe(III) is due to stronger metal−S (Met 80) σ interactions. The polarization effects due to the protein frame appear not to affect significantly the Fe−S bonding.
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Rovira et al. (1999) studied this question.
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