| Title |
In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase – Cytochrome c
|
|---|---|
| Published in |
PLoS Computational Biology, March 2013
|
| DOI | 10.1371/journal.pcbi.1002990 |
| Pubmed ID | |
| Authors |
Frank H. Wallrapp, Alexander A. Voityuk, Victor Guallar |
| Abstract |
The fast development of software and hardware is notably helping in closing the gap between macroscopic and microscopic data. Using a novel theoretical strategy combining molecular dynamics simulations, conformational clustering, ab-initio quantum mechanics and electronic coupling calculations, we show how computational methodologies are mature enough to provide accurate atomistic details into the mechanism of electron transfer (ET) processes in complex protein systems, known to be a significant challenge. We performed a quantitative study of the ET between Cytochrome c Peroxidase and its redox partner Cytochrome c. Our results confirm the ET mechanism as hole transfer (HT) through residues Ala194, Ala193, Gly192 and Trp191 of CcP. Furthermore, our findings indicate the fine evolution of the enzyme to approach an elevated turnover rate of 5.47 × 10(6) s(-1) for the ET between Cytc and CcP through establishment of a localized bridge state in Trp191. |
X Demographics
The data shown below were collected from the profiles of 3 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 1 | 33% |
| Spain | 1 | 33% |
| Unknown | 1 | 33% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 2 | 67% |
| Members of the public | 1 | 33% |
Mendeley readers
The data shown below were compiled from readership statistics for 40 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Mexico | 1 | 3% |
| Belgium | 1 | 3% |
| Unknown | 38 | 95% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 12 | 30% |
| Student > Ph. D. Student | 11 | 28% |
| Student > Postgraduate | 3 | 8% |
| Student > Bachelor | 2 | 5% |
| Student > Master | 2 | 5% |
| Other | 4 | 10% |
| Unknown | 6 | 15% |
| Readers by discipline | Count | As % |
|---|---|---|
| Agricultural and Biological Sciences | 14 | 35% |
| Chemistry | 7 | 18% |
| Computer Science | 3 | 8% |
| Engineering | 2 | 5% |
| Business, Management and Accounting | 1 | 3% |
| Other | 5 | 13% |
| Unknown | 8 | 20% |