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dc.titleA study on self-insertion of peptides into single-walled carbon nanotubes based on molecular dynamics simulation
dc.contributor.authorLiu, G.R.
dc.contributor.authorCheng, Y.
dc.contributor.authorMi, D.
dc.contributor.authorLi, Z.R.
dc.identifier.citationLiu, 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.
dc.description.abstractMolecular 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.
dc.subjectMolecular dynamics
dc.subjectSingle-walled carbon nanotubes
dc.contributor.departmentMECHANICAL ENGINEERING
dc.description.sourcetitleInternational Journal of Modern Physics C
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