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Issue 26, 2015
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Molecular-level understanding of the adsorption mechanism of a graphite-binding peptide at the water/graphite interface

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Abstract

The association of proteins and peptides with inorganic material has vast technological potential. An understanding of the adsorption of peptides at liquid/solid interfaces on a molecular-level is fundamental to fully realising this potential. Combining our prior work along with the statistical analysis of 100+ molecular dynamics simulations of adsorption of an experimentally identified graphite binding peptide, GrBP5, at the water/graphite interface has been used here to propose a model for the adsorption of a peptide at a liquid/solid interface. This bottom-up model splits the adsorption process into three reversible phases: biased diffusion, anchoring and lockdown. Statistical analysis highlighted the distinct roles played by regions of the peptide studied here throughout the adsorption process: the hydrophobic domain plays a significant role in the biased diffusion and anchoring phases suggesting that the initial impetus for association between the peptide and the interface may be hydrophobic in origin; aromatic residues dominate the interaction between the peptide and the surface in the adsorbed state and the polar region in the middle of the peptide affords a high conformational flexibility allowing strongly interacting residues to maximise favourable interactions with the surface. Reversible adsorption was observed here, unlike in our prior work focused on a more strongly interacting surface. However, this reversibility is unlikely to be seen once the peptide–surface interaction exceeds 10 kcal mol−1.

Graphical abstract: Molecular-level understanding of the adsorption mechanism of a graphite-binding peptide at the water/graphite interface

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Publication details

The article was received on 16 Jan 2015, accepted on 21 Apr 2015 and first published on 22 Apr 2015


Article type: Paper
DOI: 10.1039/C5SM00123D
Citation: Soft Matter, 2015,11, 5192-5203
  • Open access: Creative Commons BY license
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    Molecular-level understanding of the adsorption mechanism of a graphite-binding peptide at the water/graphite interface

    M. J. Penna, M. Mijajlovic, C. Tamerler and M. J. Biggs, Soft Matter, 2015, 11, 5192
    DOI: 10.1039/C5SM00123D

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