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Plos Computational Biology : In-silico Assessment of Protein-protein Electron Transfer. a Case Study ; Cytochrome C Peroxidase – Cytochrome C, Volume 9

By Wallrapp, Frank, H.

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Book Id: WPLBN0003952542
Format Type: PDF eBook :
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Reproduction Date: 2015

Title: Plos Computational Biology : In-silico Assessment of Protein-protein Electron Transfer. a Case Study ; Cytochrome C Peroxidase – Cytochrome C, Volume 9  
Author: Wallrapp, Frank, H.
Volume: Volume 9
Language: English
Subject: Journals, Science, Computational Biology
Collections: Periodicals: Journal and Magazine Collection (Contemporary), PLoS Computational Biology
Historic
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Publisher: Plos

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Wallrapp, F. H. (n.d.). Plos Computational Biology : In-silico Assessment of Protein-protein Electron Transfer. a Case Study ; Cytochrome C Peroxidase – Cytochrome C, Volume 9. Retrieved from http://www.nationalpubliclibrary.info/


Description
Description : 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 5.476106 s21 for the ET between Cytc and CcP through establishment of a localized bridge state in Trp191.

 

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