Modelling peptide nanotubes for artificial ion channels

Authors

Ngamta Thamwattana, University of WollongongFollow
Barry J. Cox, University of WollongongFollow
Fainida RahmatFollow

RIS ID

49875

Publication Details

Rahmat, F., Thamwattana, N. & Cox, B. J. (2011). Modelling peptide nanotubes for artificial ion channels. Nanotechnology, 22 (44), 1-8.

Abstract

We investigate the van der Waals interaction of D,L-Ala cyclopeptide nanotubes and various ions, ion&¿water clusters and C60 fullerenes, using the Lennard-Jones potential and a continuum approach which assumes that the atoms are smeared over the peptide nanotube providing an average atomic density. Our results predict that Li + , Na + , Rb + and Cl &¿ ions and ion&¿water clusters are accepted into peptide nanotubes of 8.5 Å internal diameter whereas the C60 molecule is rejected. The model indicates that the C60 molecule is accepted into peptide nanotubes of 13 Å internal diameter, suggesting that the interaction energy depends on the size of the molecule and the internal diameter of the peptide nanotube. This result may be useful for the design of peptide nanotubes for drug delivery applications. Further, we also find that the ions prefer a position inside the peptide ring where the energy is minimum. In contrast, Li + &¿water clusters prefer to be in the space between each peptide ring.