A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S]
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 b...
Saved in:
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2012-01-01
|
| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/2012/985958 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832559402083680256 |
|---|---|
| author | Lemi Türker |
| author_facet | Lemi Türker |
| author_sort | Lemi Türker |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-26841252c7604d0aad310bab5703a57e |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-26841252c7604d0aad310bab5703a57e2025-02-03T01:30:01ZengWileyThe Scientific World Journal1537-744X2012-01-01201210.1100/2012/985958985958A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S]Lemi Türker0Department of Chemistry, Middle East Technical University, 06531 Ankara, TurkeyHydrogenases 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.http://dx.doi.org/10.1100/2012/985958 |
| spellingShingle | Lemi 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 |
| title | A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S] |
| title_full | A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S] |
| title_fullStr | A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S] |
| title_full_unstemmed | A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S] |
| title_short | A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S] |
| title_sort | model study on the possible effects of an external electrical field on enzymes having dinuclear iron cluster 2fe 2s |
| url | http://dx.doi.org/10.1100/2012/985958 |
| work_keys_str_mv | AT lemiturker amodelstudyonthepossibleeffectsofanexternalelectricalfieldonenzymeshavingdinuclearironcluster2fe2s AT lemiturker modelstudyonthepossibleeffectsofanexternalelectricalfieldonenzymeshavingdinuclearironcluster2fe2s |