Asymmetric cove-edged graphene nano-ribbons were employed as metallic electrodes in a hybrid gap device structure with zig-zag graphene nano-ribbons terminations for amino acid recognition and peptide sequencing. On a theoretical basis, amino acid recognition is attained by calculating, using the non equilibrium Green function scheme based on density functional theory, the transversal tunnelling current flowing across the gap device during the peptide translocation through the device. The reliability and robustness of this sequencing method versus relevant operations parameters, such as the bias, the gap size, and small perturbations of the atomistic structures, are studied for the paradigmatic case of Pro-Ser model peptide. I evidence that the main features of the tunnelling signal, that allow the recognition, survive for all of the operational conditions explored. I also evidence a sort of geometrical selective sensitivity of the hybrid cove-edged graphene nano-ribbons versus the bias that should be carefully considered for recognition.

Operational robustness of amino acid recognition via transverse tunnelling current across metallic graphene nano-ribbon electrodes: the pro-ser case / Zollo, G.. - In: COMPUTATION. - ISSN 2079-3197. - 13:2(2025), pp. 1-17. [10.3390/computation13020022]

Operational robustness of amino acid recognition via transverse tunnelling current across metallic graphene nano-ribbon electrodes: the pro-ser case

Zollo G.
Primo
Formal Analysis
2025

Abstract

Asymmetric cove-edged graphene nano-ribbons were employed as metallic electrodes in a hybrid gap device structure with zig-zag graphene nano-ribbons terminations for amino acid recognition and peptide sequencing. On a theoretical basis, amino acid recognition is attained by calculating, using the non equilibrium Green function scheme based on density functional theory, the transversal tunnelling current flowing across the gap device during the peptide translocation through the device. The reliability and robustness of this sequencing method versus relevant operations parameters, such as the bias, the gap size, and small perturbations of the atomistic structures, are studied for the paradigmatic case of Pro-Ser model peptide. I evidence that the main features of the tunnelling signal, that allow the recognition, survive for all of the operational conditions explored. I also evidence a sort of geometrical selective sensitivity of the hybrid cove-edged graphene nano-ribbons versus the bias that should be carefully considered for recognition.
2025
non equilibrium green function; first principles; edge engineered graphene nano-ribbons; tunnelling current; amino acid recognition; peptide sequencing
01 Pubblicazione su rivista::01a Articolo in rivista
Operational robustness of amino acid recognition via transverse tunnelling current across metallic graphene nano-ribbon electrodes: the pro-ser case / Zollo, G.. - In: COMPUTATION. - ISSN 2079-3197. - 13:2(2025), pp. 1-17. [10.3390/computation13020022]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1740755
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