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Interplay of sequence, conformation, and binding at the peptide-titania interface as mediated by water
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Skelton, Adam A., Liang, Tainingt.lia and Walsh, Tiffany R.. (2009) Interplay of sequence, conformation, and binding at the peptide-titania interface as mediated by water. ACS Applied Materials and Interfaces, Vol.1 (No.7). pp. 1482-1491. ISSN 1944-8244
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Official URL: http://dx.doi.org/10.1021/am9001666
Abstract
The initial stages of the adsorption of a hexapeptide at the aqueous titania interface are modeled using atomistic molecular dynamics simulations. This hexapeptide has been identified by experiment [Sano, K. L; Shiba, K.J. Am. Chem. Soc. 2003, 125. 14234] to bind to Ti particles. we explore the current hypothesis presented by these authors that binding at this peptide-titania interface is the result of electrostatic interactions and rind that contact with the surface appears to take place via a pair of oppositely charged groups in the peptide. Our data indicate that the peptide may initially recognize the water layers at the interface, not the titania surface itself, via these charged groups. We also report results of simulations for hexapeptide sequences with selected single-point mutations for alanine and compare these behaviors with those suggested from observed binding affinities from existing alanine scan experiments. Our results indicate that factors in addition to electrostatics also contribute, with the structural rigidity conferred by proline suggested to play a significant role. Finally, our findings suggest that intrapeptide interaction may provide mechanisms for surface detachment that could be detrimental to binding at the interface.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QP Physiology T Technology > T Technology (General) |
| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
| Library of Congress Subject Headings (LCSH): | Molecular dynamics, Nanotechnology, Peptides, Surface chemistry |
| Journal or Publication Title: | ACS Applied Materials and Interfaces |
| Publisher: | American Chemical Society |
| ISSN: | 1944-8244 |
| Date: | July 2009 |
| Volume: | Vol.1 |
| Number: | No.7 |
| Number of Pages: | 10 |
| Page Range: | pp. 1482-1491 |
| Identification Number: | 10.1021/am9001666 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
| Grant number: | GR/S80127/01 (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/27569 |
Data sourced from Thomson Reuters' Web of Knowledge
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