A model study on the possible effects of an external electrical field on enzymes having dinuclear iron cluster [2Fe-2S].
ScientificWorldJournal
; 2012: 985958, 2012.
Article
en En
| MEDLINE
| ID: mdl-22629229
Hydrogenases which catalyze the H(2)â 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.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Azufre
/
Hidrógeno
/
Hidrogenasas
/
Hierro
/
Modelos Químicos
Idioma:
En
Revista:
ScientificWorldJournal
Asunto de la revista:
MEDICINA
Año:
2012
Tipo del documento:
Article
País de afiliación:
Turquía
Pais de publicación:
Estados Unidos