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

M. J. Penna, M. Mijajlovic, C. Tamerler, M. J. Biggs

Research output: Contribution to journalArticle

22 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)5192-5203
Number of pages12
JournalSoft Matter
Volume11
Issue number26
DOIs
Publication statusPublished - 14 Jul 2015

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics

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