A STUDY ON SELF-INSERTION OF PEPTIDES INTO SINGLE-WALLED CARBON NANOTUBES BASED ON MOLECULAR DYNAMICS SIMULATION

G. R. Liu, Y. Cheng (), Dong Mi and Z. R. Li
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G. R. Liu: Center for Advanced Computations in Engineering Science, Department of Mechanical Engineering, National University of Singapore, Singapore 119260, 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

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 08, 1239-1250

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.

Keywords: Peptides; single-walled carbon nanotubes; molecular dynamics (search for similar items in EconPapers)
Date: 2005
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Citations: View citations in EconPapers (2)

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DOI: 10.1142/S0129183105007856

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