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Title: A study on self-insertion of peptides into single-walled carbon nanotubes based on molecular dynamics simulation
Authors: Liu, G.R. 
Cheng, Y.
Mi, D.
Li, Z.R. 
Keywords: Molecular dynamics
Single-walled carbon nanotubes
Issue Date: Aug-2005
Citation: Liu, G.R., Cheng, Y., Mi, D., Li, Z.R. (2005-08). A study on self-insertion of peptides into single-walled carbon nanotubes based on molecular dynamics simulation. International Journal of Modern Physics C 16 (8) : 1239-1250. ScholarBank@NUS Repository.
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 with van der Waals interactions, 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. © World Scientific Publishing Company.
Source Title: International Journal of Modern Physics C
ISSN: 01291831
DOI: 10.1142/S0129183105007856
Appears in Collections:Staff Publications

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