University of Wollongong
Browse

Encapsulation of a chloroform molecule in a peptide nanotube

Download (535.47 kB)
journal contribution
posted on 2024-11-15, 07:07 authored by Fainida Rahmat, Ngamta Thamwattana
We determine the encapsulation of a chloroform molecule into a D,L-Ala cyclopeptide nanotube by investigating the interaction energy between the two molecular structures. We employ the Lennard-Jones potential and a continuum approach which assumes that the atoms are evenly distributed over the molecules providing average atomic densities. Our result demonstrates that the encapsulation depends on the size of the molecule and the internal diameter of the peptide nantube. In particular, the on-axis chloroform molecule is only accepted into a peptide nanotube whose internal radius is greater than 5 Å. If located near the edge of the nanotube, then it is unlikely that the chloroform molecule will enter the nanotube. This is due to the energy valley that the molecule will need to overcome to move past the edge into the open end of the nanotube.

History

Citation

Rahmat, F. & Thamwattana, N. (2014). Encapsulation of a chloroform molecule in a peptide nanotube. Advances in Bioscience and Biotechnology, 5 (9), 748-757.

Journal title

Advances in Bioscience and Biotechnology

Volume

2014

Issue

9

Pagination

748-757

Language

English

RIS ID

107929

Usage metrics

    Categories

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC