IDEAS home Printed from https://ideas.repec.org/a/eee/phsmap/v367y2006icp293-304.html
   My bibliography  Save this article

Computational analysis of binding free energies between peptides and single-walled carbon nanotubes

Author

Listed:
  • Cheng, Y.
  • Liu, G.R.
  • Li, Z.R.
  • Lu, C.

Abstract

Coating carbon nanotubes (CNTs) with peptides can solubilize the nanotubes in water solvent. To explore the utilization of CNTs in solvent and the affinities of CNTs for different peptides, binding free energies of peptides to single-walled carbon nanotubes (SWCNTs) are calculated and analyzed. The interactions between different peptides and SWCNTs are simulated using molecular dynamics (MD) methods. The binding free energies of peptides onto the outer-surface of the SWCNTs are then estimated based on thermodynamics theory. The estimated results of binding free energies are qualitatively comparable to binding affinities observed in experiments. Furthermore, the conformations of the binding peptides, as well as the energetic contributions to total binding free energies are analyzed to reveal the physical mechanisms of the interactions, which would be difficult to observe using experimental approaches. The van der Waals interaction is found to play a key role in binding of peptides to SWCNTs. Other effects such as hydrophobicity and aromatic rings of peptides are also examined. The findings of this study provide better understanding of the binding strength between proteins and CNTs, and therefore have potential applications in both scientific research and in industry for controlling CNT self-assembly, designing bio-functionalized CNTs as biosensors, and drug and gene delivery devices.

Suggested Citation

  • Cheng, Y. & Liu, G.R. & Li, Z.R. & Lu, C., 2006. "Computational analysis of binding free energies between peptides and single-walled carbon nanotubes," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 367(C), pages 293-304.
    • Handle: RePEc:eee:phsmap:v:367:y:2006:i:c:p:293-304
    DOI: 10.1016/j.physa.2005.11.033
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0378437105012392
    Download Restriction: Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000
    File URL: https://libkey.io/10.1016/j.physa.2005.11.033?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Brian W. Smith & Marc Monthioux & David E. Luzzi, 1998. "Encapsulated C60 in carbon nanotubes," Nature, Nature, vol. 396(6709), pages 323-324, November.
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Lim, Melvin C.G. & Pei, Q.X. & Zhong, Z.W., 2008. "Translocation of DNA oligonucleotide through carbon nanotube channels under induced pressure difference," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 387(13), pages 3111-3120.

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Yoshifumi Hashikawa & Shu Okamoto & Yasujiro Murata, 2024. "Synthesis of inter-[60]fullerene conjugates with inherent chirality," Nature Communications, Nature, vol. 15(1), pages 1-7, December.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:phsmap:v:367:y:2006:i:c:p:293-304. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/ .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.