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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-44072

Nonella, M; Seeger, S (2010). Monitoring peptide-surface interaction by means of molecular dynamics simulation. Chemical Physics, 378(1-3):73-81.

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Protein adsorption and protein surface interactions have become an important research topic in recent years. Very recently, for example, it has been shown that protein clusters can undergo a surface-induced spreading after adsorption. Such phenomena emphasize the need of a more detailed insight into protein-silica interaction at an atomic level. Therefore, we have studied a model system consisting of a short peptide, a silica slab,
and water molecules by means of classical molecular dynamics simulations. The study reveals that, besides of electrostatic interactions caused by the chosen charge distribution, the peptide interacts with the silica surface through formation of direct peptide-surface hydrogen bonds as well as indirect peptide-water-surface hydrogen bonds. The number of created hydrogen bonds varies considerably among the simulated structures. The strength of hydrogen bonding determines the mobility of the peptide on the surface and the internal flexibility of the adsorbed peptide.


5 citations in Web of Science®
6 citations in Scopus®
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95 downloads since deposited on 16 Feb 2011
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Deposited On:16 Feb 2011 18:09
Last Modified:05 Apr 2016 14:41
Publisher DOI:10.1016/j.chemphys.2010.10.005

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