A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S]

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2012

Author

Türker, Lemi

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Hydrogenases which catalyze the H2 ↔ 2H+ + 2e− reaction are metalloenzymes that can be divided into two classes, the NiFe and Fe enzymes, on the basis of their metal content. Iron-sulfur clusters [2Fe-2S] and [4Fe-4S] are common in ironhydrogenases. In the present model study, [2Fe-2S] cluster has been considered to visualize the effect of external electric field on various quantum chemical properties of it. In the model, all the cysteinyl residues are in the amide form. The PM3 type semiempirical calculations have been performed for the geometry optimization of the model structure in the absence and presence of the external field. Then, single point DFT calculations (B3LYP/6-31+G(d)) have been carried out. Depending on the direction of the field, the chemical reactivity of the model enzyme varies which suggests that an external electric field could, under proper conditions, improve the enzymatic hydrogen production.

Subject Keywords

Rotational isomerization processes, n-terminal domain, Hydrogen thioperoxide, Activation hardness, Chemical-bonds

URI

https://hdl.handle.net/11511/51224

Journal

The Scientific World Journal

DOI

https://doi.org/10.1100/2012/985958

Collections

Department of Chemistry, Article

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Citation Formats

L. Türker, “A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S],” The Scientific World Journal, pp. 1–9, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51224.