Issue 26, 2015

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

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

Supplementary files

Article information

Article type
Paper
Submitted
16 Jan 2015
Accepted
21 Apr 2015
First published
22 Apr 2015
This article is Open Access
Creative Commons BY license

Soft Matter, 2015,11, 5192-5203

Author version available

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

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements