Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library
Carbon nanotubes (CNT) have fascinating applications in flexible electronics, biosensors, and energy storage devices, and are classified as metallic or semiconducting based on their chirality. Semiconducting CNTs have been teased as a new material for building blocks in electronic devices, owing to...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-01-01
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| Series: | Biomolecules |
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| Online Access: | https://www.mdpi.com/2218-273X/13/1/175 |
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| author | Shrishti Singh Heena R. Divecha Abimbola Ayoola Marvin Xavierselvan Jack Devlin Isaac Macwan |
| author_facet | Shrishti Singh Heena R. Divecha Abimbola Ayoola Marvin Xavierselvan Jack Devlin Isaac Macwan |
| author_sort | Shrishti Singh |
| collection | DOAJ |
| description | Carbon nanotubes (CNT) have fascinating applications in flexible electronics, biosensors, and energy storage devices, and are classified as metallic or semiconducting based on their chirality. Semiconducting CNTs have been teased as a new material for building blocks in electronic devices, owing to their band gap resembling silicon. However, CNTs must be sorted into metallic and semiconducting for such applications. Formerly, gel chromatography, ultracentrifugation, size exclusion chromatography, and phage display libraries were utilized for sorting CNTs. Nevertheless, these techniques are either expensive or have poor efficiency. In this study, we utilize a novel technique of using a library of nine tripeptides with glycine as a central residue to study the effect of flanking residues for large-scale separation of CNTs. Through molecular dynamics, we found that the tripeptide combinations with threonine as one of the flanking residues have a high affinity for metallic CNTs, whereas those with flanking residues having uncharged and negatively charged polar groups show selectivity towards semiconducting CNTs. Furthermore, the role of interfacial water molecules and the ability of the tripeptides to form hydrogen bonds play a crucial role in sorting the CNTs. It is envisaged that CNTs can be sorted based on their chirality-selective interaction affinity to tripeptides. |
| first_indexed | 2024-03-09T13:26:14Z |
| format | Article |
| id | doaj.art-5e222be3390e4d8185b0aa0c6472f77b |
| institution | Directory Open Access Journal |
| issn | 2218-273X |
| language | English |
| last_indexed | 2024-03-09T13:26:14Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biomolecules |
| spelling | doaj.art-5e222be3390e4d8185b0aa0c6472f77b2023-11-30T21:23:49ZengMDPI AGBiomolecules2218-273X2023-01-0113117510.3390/biom13010175Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide LibraryShrishti Singh0Heena R. Divecha1Abimbola Ayoola2Marvin Xavierselvan3Jack Devlin4Isaac Macwan5Department of Bioengineering, George Mason University, Fairfax, VA 22030, USADepartment of Biomedical Engineering, University of Bridgeport, Bridgeport, CT 06604, USADepartment of Biomedical Engineering, University of Bridgeport, Bridgeport, CT 06604, USADepartment of Biomedical Engineering, University of Bridgeport, Bridgeport, CT 06604, USADepartment of Electrical and Biomedical Engineering, Fairfield University, Fairfield, CT 06834, USADepartment of Electrical and Biomedical Engineering, Fairfield University, Fairfield, CT 06834, USACarbon nanotubes (CNT) have fascinating applications in flexible electronics, biosensors, and energy storage devices, and are classified as metallic or semiconducting based on their chirality. Semiconducting CNTs have been teased as a new material for building blocks in electronic devices, owing to their band gap resembling silicon. However, CNTs must be sorted into metallic and semiconducting for such applications. Formerly, gel chromatography, ultracentrifugation, size exclusion chromatography, and phage display libraries were utilized for sorting CNTs. Nevertheless, these techniques are either expensive or have poor efficiency. In this study, we utilize a novel technique of using a library of nine tripeptides with glycine as a central residue to study the effect of flanking residues for large-scale separation of CNTs. Through molecular dynamics, we found that the tripeptide combinations with threonine as one of the flanking residues have a high affinity for metallic CNTs, whereas those with flanking residues having uncharged and negatively charged polar groups show selectivity towards semiconducting CNTs. Furthermore, the role of interfacial water molecules and the ability of the tripeptides to form hydrogen bonds play a crucial role in sorting the CNTs. It is envisaged that CNTs can be sorted based on their chirality-selective interaction affinity to tripeptides.https://www.mdpi.com/2218-273X/13/1/175carbon nanotubesCNT sortingchiralitymolecular dynamicstripeptides |
| spellingShingle | Shrishti Singh Heena R. Divecha Abimbola Ayoola Marvin Xavierselvan Jack Devlin Isaac Macwan Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library Biomolecules carbon nanotubes CNT sorting chirality molecular dynamics tripeptides |
| title | Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library |
| title_full | Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library |
| title_fullStr | Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library |
| title_full_unstemmed | Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library |
| title_short | Computational Investigation of Chirality-Based Separation of Carbon Nanotubes Using Tripeptide Library |
| title_sort | computational investigation of chirality based separation of carbon nanotubes using tripeptide library |
| topic | carbon nanotubes CNT sorting chirality molecular dynamics tripeptides |
| url | https://www.mdpi.com/2218-273X/13/1/175 |
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