Storage of an excess proton in the hydrogen-bonded network of the d-pathway of cytochrome C oxidase: identification of a protonated water cluster.
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ABSTRACT:
SUBMITTER: Xu J
PROVIDER: S-EPMC2556150 | biostudies-literature | 2007 Mar
REPOSITORIES: biostudies-literature
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Storage of an excess proton in the hydrogen-bonded network of the d-pathway of cytochrome C oxidase: identification of a protonated water cluster.
Xu Jiancong J Sharpe Martyn A MA Qin Ling L Ferguson-Miller Shelagh S Voth Gregory A GA
Journal of the American Chemical Society 20070220 10
The mechanism of proton transport in the D-pathway of cytochrome c oxidase (CcO) is further elucidated through examining a protonated water/hydroxyl cluster inside the channel. The second generation multi-state empirical valence bond (MS-EVB2) model was employed in a molecular dynamics study based on a high-resolution X-ray structure to simulate the interaction of the excess proton with the channel environment. Our results indicate that a hydrogen-bonded network consisting of about 5 water molec ...[more]
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