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Detection and distinction of amino acids and post-translational modifications with gold nanojunctions
Univ Fed Fluminense UFF, Dept Fis, ICEx, Volta Redonda, RJ, Brazil..ORCID iD: 0000-0001-9611-8772
Fed Inst Educ Sci & Technol Sao Paulo, Matao, SP, Brazil..
Inst Fed Educ Ciencia & Tecnol Espirito Santo IFES, Ibatiba, ES, Brazil..
Univ Fed Espirito St UFES, Dept Fis, Vitoria, ES, Brazil..ORCID iD: 0000-0002-2091-8121
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2025 (English)In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 17, no 5, p. 2498-2505Article in journal (Refereed) Published
Abstract [en]

Amino acids are fundamental building blocks of proteins, playing critical roles in medical diagnostics, environmental monitoring, and biomarker identification. The development of nanoscale electronic sensors capable of single-amino-acid recognition has gained significant attention due to their potential for label-free, real-time detection. In this study, we investigate the electronic transport properties of amino acids in two gold-based nanodevices with distinct architectures: a gold nanojunction and a gold-capacitor system. Using density functional theory (DFT) in combination with nonequilibrium Green's function (NEGF) calculations, we explore the sensing mechanism and conductance variations induced by different amino acids, including select phosphorylated variants. Each device was assigned a reference amino acid, F (M), for a capacitor (nanojunction) to differentiate its conductance from other molecules. Our results reveal distinct conductance that enables amino acid classification based on their electronic signatures, demonstrating that molecular discrimination is primarily governed by conductance variations as a function of the binding energy differences. The nanojunction exhibited remarkable differentiation for the amino acids S, pS, Y, and pY, rendering it especially proficient in distinguishing between structurally analogous molecules. These findings highlight the strong potential of gold-based nanodevices for precise amino acid detection, paving the way for advancements in biosensing technologies, molecular diagnostics, and biomedical applications.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2025. Vol. 17, no 5, p. 2498-2505
National Category
Theoretical Chemistry
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URN: urn:nbn:se:uu:diva-555074DOI: 10.1039/d4nr03359kISI: 001399676400001PubMedID: 39831599Scopus ID: 2-s2.0-85215619508OAI: oai:DiVA.org:uu-555074DiVA, id: diva2:1954089
Funder
Swedish Research Council, 2022-06725Available from: 2025-04-23 Created: 2025-04-23 Last updated: 2025-04-23Bibliographically approved

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