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

Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale

Isidro Lorenzo Geada ¹ Ivan Petit ² Marialore Sulpizi ³ Frederik Tielens ^{2, 4}

1 JGU - Johannes Gutenberg - University of Mainz

2 LCMCP - Laboratoire de Chimie de la Matière Condensée de Paris

3 JGU - Johannes Gutenberg - Universität Mainz

4 ALG - Departement of General Chemistry (ALGC)

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.

Keywords : Molecular dynamics Amino acids Peptides Gold surface DFT

Document type :

Journal articles

Domain :

Chemical Sciences

Physics [physics] / Condensed Matter [cond-mat]

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https://hal.sorbonne-universite.fr/hal-01945463
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Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale

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Unravelling the GLY-PRO-GLU tripeptide induced reconstruction of the Au(110) surface at the molecular scale

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