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.