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Encapsulation of a chloroform molecule in a peptide nanotube

Journal Article


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Abstract


  • 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.

Publication Date


  • 2014

Citation


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

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=6759&context=eispapers

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/5731

Number Of Pages


  • 9

Start Page


  • 748

End Page


  • 757

Volume


  • 5

Issue


  • 9

Place Of Publication


  • United States

Abstract


  • 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.

Publication Date


  • 2014

Citation


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

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=6759&context=eispapers

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/5731

Number Of Pages


  • 9

Start Page


  • 748

End Page


  • 757

Volume


  • 5

Issue


  • 9

Place Of Publication


  • United States