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

doi:10.1016/j.susc.2018.07.006

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

Chemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	271-277
Number of pages	7
Journal	Surface Science
Volume	677
DOIs	https://doi.org/10.1016/j.susc.2018.07.006
Publication status	Published - Nov 2018

Keywords

Amino acids
DFT
Gold surface
Molecular dynamics
Peptides

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10.1016/j.susc.2018.07.006

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

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 = "Amino acids, DFT, Gold surface, Molecular dynamics, Peptides",

author = "Geada, {Isidro Lorenzo} and Ivan Petit and Marialore Sulpizi and Frederik Tielens",

year = "2018",

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doi = "10.1016/j.susc.2018.07.006",

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journal = "Surface Science",

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T1 - Unravelling the GLY-PRO-GLU Tripeptide Induced Reconstruction of the Au(110) Surface at the Molecular Scale

AU - Geada, Isidro Lorenzo

AU - Petit, Ivan

AU - Sulpizi, Marialore

AU - Tielens, Frederik

PY - 2018/11

Y1 - 2018/11

N2 - 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.

AB - 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.

KW - Amino acids

KW - DFT

KW - Gold surface

KW - Molecular dynamics

KW - Peptides

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DO - 10.1016/j.susc.2018.07.006

M3 - Article

VL - 677

SP - 271

EP - 277

JO - Surface Science

JF - Surface Science

SN - 0039-6028

ER -

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

Abstract

Keywords

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