Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study
Carbon nanotubes (CNTs) display exceptional properties that predispose them to wide use in technological or biomedical applications. To remove the toxicity of CNTs and to protect them against undesired protein adsorption, coverage of the CNT sidewall with poly(ethylene oxide) (PEO) is often consider...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-10-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/21/3795 |
| _version_ | 1797466988368363520 |
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| author | Zuzana Benková Peter Čakánek Maria Natália D. S. Cordeiro |
| author_facet | Zuzana Benková Peter Čakánek Maria Natália D. S. Cordeiro |
| author_sort | Zuzana Benková |
| collection | DOAJ |
| description | Carbon nanotubes (CNTs) display exceptional properties that predispose them to wide use in technological or biomedical applications. To remove the toxicity of CNTs and to protect them against undesired protein adsorption, coverage of the CNT sidewall with poly(ethylene oxide) (PEO) is often considered. However, controversial results on the antifouling effectiveness of PEO layers have been reported so far. In this work, the interactions of pristine CNT and CNT covered with the PEO chains at different grafting densities with polyglycine, polyserine, and polyvaline are studied using molecular dynamics simulations in vacuum, water, and saline environments. The peptides are adsorbed on CNT in all investigated systems; however, the adsorption strength is reduced in aqueous environments. Save for one case, addition of NaCl at a physiological concentration to water does not appreciably influence the adsorption and structure of the peptides or the grafted PEO layer. It turns out that the flexibility of the peptide backbone allows the peptide to adopt more asymmetric conformations which may be inserted deeper into the grafted PEO layer. Water molecules disrupt the internal hydrogen bonds in the peptides, as well as the hydrogen bonds formed between the peptides and the PEO chains. |
| first_indexed | 2024-03-09T18:46:58Z |
| format | Article |
| id | doaj.art-6221c73053484e7293837f6f6b246eea |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T18:46:58Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-6221c73053484e7293837f6f6b246eea2023-11-24T06:09:17ZengMDPI AGNanomaterials2079-49912022-10-011221379510.3390/nano12213795Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation StudyZuzana Benková0Peter Čakánek1Maria Natália D. S. Cordeiro2Polymer Institute, Slovak Academy of Sciences, Dúbravská Cesta 9, 845 41 Bratislava, SlovakiaPolymer Institute, Slovak Academy of Sciences, Dúbravská Cesta 9, 845 41 Bratislava, SlovakiaLAQV@REQUIMTE, Department of Chemistry and Biochemistry, University of Porto, Rua do Campo Alegre s/n, 4169-007 Porto, PortugalCarbon nanotubes (CNTs) display exceptional properties that predispose them to wide use in technological or biomedical applications. To remove the toxicity of CNTs and to protect them against undesired protein adsorption, coverage of the CNT sidewall with poly(ethylene oxide) (PEO) is often considered. However, controversial results on the antifouling effectiveness of PEO layers have been reported so far. In this work, the interactions of pristine CNT and CNT covered with the PEO chains at different grafting densities with polyglycine, polyserine, and polyvaline are studied using molecular dynamics simulations in vacuum, water, and saline environments. The peptides are adsorbed on CNT in all investigated systems; however, the adsorption strength is reduced in aqueous environments. Save for one case, addition of NaCl at a physiological concentration to water does not appreciably influence the adsorption and structure of the peptides or the grafted PEO layer. It turns out that the flexibility of the peptide backbone allows the peptide to adopt more asymmetric conformations which may be inserted deeper into the grafted PEO layer. Water molecules disrupt the internal hydrogen bonds in the peptides, as well as the hydrogen bonds formed between the peptides and the PEO chains.https://www.mdpi.com/2079-4991/12/21/3795carbon nanotubespeptide adsorptionantifouling agentspoly(ethylene oxide)polyglycinepolyserine |
| spellingShingle | Zuzana Benková Peter Čakánek Maria Natália D. S. Cordeiro Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study Nanomaterials carbon nanotubes peptide adsorption antifouling agents poly(ethylene oxide) polyglycine polyserine |
| title | Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study |
| title_full | Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study |
| title_fullStr | Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study |
| title_full_unstemmed | Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study |
| title_short | Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study |
| title_sort | adsorption of peptides onto carbon nanotubes grafted with poly ethylene oxide chains a molecular dynamics simulation study |
| topic | carbon nanotubes peptide adsorption antifouling agents poly(ethylene oxide) polyglycine polyserine |
| url | https://www.mdpi.com/2079-4991/12/21/3795 |
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