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Protein Adsorption on a Hydrophobic Graphite Surface

  • Giuseppina Raffaini
  • Fabio Ganazzoli
Part of the NATO Science Series II: Mathematics, Physics and Chemistry book series (NAII, volume 177)

Abstract

We review here recent atomistic simulations of the adsorption of some protein fragments on a hydrophobic graphite surface. Fragments of unlike secondary structure containing either α-helices or β-sheets and of unlike hydropathy were taken into account. The simulations were carried out with simple energy minimizations to describe the initial ad- sorption on a bare surface, and with molecular dynamics runs to study the final and most stable adsorption geometry in a dielectric medium. Large conformational changes were found, involving complete denaturation of the fragments and a large spreading on the surface, with some degree of bidimensional ordering. The kinetics of surface spreading is also briefly reported. Finally, the statistical hydration of the isolated and adsorbed fragments was also investigated by explicitly accounting for the solvent.

Keywords

Dielectric Medium Protein Fragment Graphite Surface Pair Distribution Function Bare Surface 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic Publishers 2005

Authors and Affiliations

  • Giuseppina Raffaini
    • 1
  • Fabio Ganazzoli
    • 1
  1. 1.Dipartimento di ChimicaMateriali e Ingegneria Chimica “Giulio Natta”, Politecnico di MilanoMilanoItaly

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