Modeling of encapsulation of Cystine amino acid inside a single-walled carbon nanotube

Carbon nanotubes are very important types of nano-materials that are capable of transportation of different biomolecules, through their external and internal walls, to the targeted cells. In this paper, we model the interaction which is arising from the encapsulation of Cystine amino acid inside a single-walled carbon nanotube. Carbon nanotube are selective and excellent nano-devices because of their huge potential that is used in protein delivery and disease treatment. We consider two possible structures as models of Cystine amino acid which are an ellipsoid and cylinder group of atoms. We adopt the Lennard-Jones potential and continuum approach to obtain the interaction energy for each configuration. Our results indicate that the radius of nanotube plays a critical role in determining the magnitude of total energy and the encapsulation of Cystine occurs when r > 3.391 A which are in a very good agreement with recent experimental studies. Our model predicts that the scientific researchers could design and develop new nano-devices with distinct properties to avoid the energetic barriers and increase the ability of nanoube for maximum loading of targeted drug delivery.