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.