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MODELLING ION, WATER AND ION–WATER CLUSTER ENTERING PEPTIDE NANOTUBES

Part of: Equilibrium statistical mechanics Applications to specific types of physical systems

Published online by Cambridge University Press:  02 September 2015

N. THAMWATTANA
N. THAMWATTANA*
Affiliation:
School of Mathematics and Applied Statistics, University of Wollongong, Wollongong, NSW 2522, Australia email ngamta@uow.edu.au
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Abstract

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Recently, organic nanostructures have attracted much attention, and amongst them peptide nanotubes are of interest in many fields of application including medicine and nanobiotechnology. Peptide nanotubes are formed by self-assembly of cyclic peptides with alternating L- and D-amino acids. Due to their biodegradability, flexible design and easy synthesis, many applications have been proposed such as artificial transmembrane ion channels, templates for nanoparticles, mimicking pore structures, nanoscale testing tubes, biosensors and carriers for targeted drug delivery. The mechanisms of an ion, a water molecule and an ion–water cluster entering into a peptide nanotube of structure cyclo[(-D-Ala-L-Ala-)$_{4}$] are explored here. In particular, the Lennard-Jones potential and a continuum approach are employed to determine three entering mechanisms: (i) through the tube open end, (ii) through a region between each cyclic peptide ring and (iii) around the edge of the tube open end. The results show that while entering the nanotube by method (i) is possible, an ion or a molecule requires initial energy to overcome an energetic barrier to be able to enter the nanotube through positions (ii) and (iii). Due to its simple structure, the D-, L-Ala cyclopeptide nanotube is chosen in this model; however, it can be easily extended to include more complicated nanotubes.

Keywords

peptide nanotubesion channelsvan der Waals interactionLennard-Jones potential

MSC classification

Primary: 82B21: Continuum models (systems of particles, etc.)
Secondary: 82D80: Nanostructures and nanoparticles
Type
Research Article
Information
The ANZIAM Journal , Volume 57 , Issue 1 , July 2015 , pp. 62 - 78
Copyright
© 2015 Australian Mathematical Society 

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