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http://dx.doi.org/10.1021/jp0657888

has been cited by the following article:

• TITLE: Encapsulation of a Chloroform Molecule in a Peptide Nanotube

  AUTHORS: Fainida Rahmat, Ngamta Thamwattana

  KEYWORDS: Peptide Nanotubes, Chloroform, Lennard-Jones Potential, Van Der Waals Interaction

  JOURNAL NAME: Advances in Bioscience and Biotechnology, Vol.5 No.9, August 8, 2014

  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 ?. 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.