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A Study On Self-Insertion Of Peptides Into Single-Walled Carbon Nanotubes Based On Molecular Dynamics Simulation

Author

Listed:
  • G. R. LIU

    (Center for Advanced Computations in Engineering Science, Department of Mechanical Engineering, National University of Singapore, Singapore 119260, Singapore;
    Singapore-MIT Alliance (SMA), Singapore 117576, Singapore)

  • Y. CHENG

    (Center for Advanced Computations in Engineering Science, Department of Mechanical Engineering, National University of Singapore, Singapore 119260, Singapore)

  • DONG MI

    (Singapore-MIT Alliance (SMA), Singapore 117576, Singapore)

  • Z. R. LI

    (Center for Advanced Computations in Engineering Science, Department of Mechanical Engineering, National University of Singapore, Singapore 119260, Singapore)

Abstract

Molecular dynamics simulation is performed to investigate self-insertion behaviors of peptides into single-walled carbon nanotubes (SWCNTs) in water environment. Peptides of different hydrophobicities and varied lengths are tested to show that the propensities of peptides to self-insert into SWCNTs differ drastically. Our results indicate that there exists a potential well for the system of SWCNT and peptide that is able to self-insert into the nanotube. Further investigations of energy components demonstrate that electrostatic interactions, combined withvan der Waalsinteractions, play dominant roles in the self-insertion of peptides into nanotubes. In addition, we also observe a significant correlation between the propensity of a peptide to insert into nanotube and its hydrophobicity. Such results provide valuable information on the potential applications of carbon nanotubes in the fields of drug delivery, drug design and protein control, etc.

Suggested Citation

  • G. R. Liu & Y. Cheng & Dong Mi & Z. R. Li, 2005. "A Study On Self-Insertion Of Peptides Into Single-Walled Carbon Nanotubes Based On Molecular Dynamics Simulation," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 16(08), pages 1239-1250.
    • Handle: RePEc:wsi:ijmpcx:v:16:y:2005:i:08:n:s0129183105007856
    DOI: 10.1142/S0129183105007856
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    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.
    2. Civalek, Ömer & Demir, Cigdem, 2016. "A simple mathematical model of microtubules surrounded by an elastic matrix by nonlocal finite element method," Applied Mathematics and Computation, Elsevier, vol. 289(C), pages 335-352.

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