Unravelling the GLY-PRO-GLU Tripeptide Induced Reconstruction of the Au(110) Surface at the Molecular Scale

Isidro Lorenzo Geada, Ivan Petit, Marialore Sulpizi, Frederik Tielens

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The adsorption of GLY-PRO-GLU tripeptide on Au(110) is investigated within the frame of all atom classical mechanics simulations and Density Functional Theory, focusing on the surface reconstruction. It is shown that the tripeptide adsorption reorganizes and restructures the Au(110) surface. A mechanism for the surface restructuration is proposed for both the neutral and zwitterionic form of the peptide at room temperature in Ultra High Vacuum. Diverse residues may be involved in the Au atoms displacement, and in particular glutamic acid, triggering a double proton transfer and the formation of a zwitter ionic state, is found to be responsible for the triggering of the surface reconstruction.

Original languageEnglish
Pages (from-to)271-277
Number of pages7
JournalSurface Science
Volume677
DOIs
Publication statusPublished - Nov 2018

Keywords

  • Amino acids
  • DFT
  • Gold surface
  • Molecular dynamics
  • Peptides

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