Rational Design of Peptide Biorecognition Elements on Carbon Nanotubes for Sensing Volatile Organic Compounds

Carbon nanotube (CNT) chemiresistors have emerged as miniaturized platforms for wearable volatile organic compound (VOC) sensors. As a promising biorecognition element (BRE), a short peptide can functionalize CNT to be sensitive and selective to target VOCs. However, unveiling the VOC‐optimized pept...

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Bibliographic Details
Published in:	Advanced materials interfaces Vol. 10; no. 2
Main Authors:	Sim, Daniel, Kuang, Zhifeng, Sant'Anna, Gustavo, Krabacher, Rachel M., Brothers, Michael C., Chávez, Jorge L., Martin, Jennifer A., Islam, Ahmad E., Maruyama, Benji, Naik, Rajesh R., Bedford, Nicholas M., Kim, Steve S.
Format:	Journal Article
Language:	English
Published:	Weinheim John Wiley & Sons, Inc 01-01-2023 Wiley-VCH
Subjects:	carbon nanotube chemiresistors Carbon nanotubes Fine structure human performance‐indicative biomarkers Machine learning Molecular dynamics peptide biorecognition elements peptide conformation prediction Peptides Sensors VOCs Volatile organic compounds
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Summary:	Carbon nanotube (CNT) chemiresistors have emerged as miniaturized platforms for wearable volatile organic compound (VOC) sensors. As a promising biorecognition element (BRE), a short peptide can functionalize CNT to be sensitive and selective to target VOCs. However, unveiling the VOC‐optimized peptide‐CNT pair for gas‐phase sensing remains unclear. Here, a novel multimodal molecular toolset for designing, building, and probing suitable BRE‐CNT sensors using machine learning, molecular dynamics, and near‐edge X‐ray absorption fine structure spectroscopy is presented. This computational and experimental suite predicts the peptide conformation on the CNT surface and probes how the peptide–CNT interfaces affect the VOC sensing. Then, peptide‐functionalized CNT chemiresistors are tested against various VOCs to confirm the efficacy of the toolkit. The results show that the vertically oriented peptide on the CNT surface hinders VOC access to the peptide–CNT interface, resulting in a significantly lower sensor signal than the CNT chemiresistor with the horizontally oriented peptide. The interactive computational and experimental results strongly indicate that a peptide conformation plays an important role in VOC sensing sensitivity. The multimodal characterization using Machine Learning, Molecular Dynamics, Near Edge X‐ray Absorption Fine Structures Spectroscopy, and Chemiresistors exhibits a novel way to analyze gas‐phase peptide‐based recognition elements. Investigation into how the peptide–carbon nanotube (CNT) interface functions toward volatile organic compound (VOC) sensing indicates that conformational characteristics of the peptide are critical in peptide–CNT devices for sensitive VOC sensing.
ISSN:	2196-7350 2196-7350
DOI:	10.1002/admi.202201707