Energy contribution for the encapsulation of drug molecule inside lipid nanotube

Abstract

© 2018 American Scientific Publishers. The molecular interaction energy arises from both van der Waals and electrostatic energies. In this research, we study not only the van der Waals energy but also the electrostatic energy between three shapes of drug molecule and the lipid nanotube. Utilizing the continuous approximation together with both the 6-12 Lennard-Jones function and the Coulombic function, the interaction energies of the systems are analytically determined. Further, the suction energy is evaluated, and the optimum radius of the lipid nanotube is predicted. The results demonstrate that the effect of the electrostatic contribution is insignificant. Hence, the van der Waals interaction is a major contribution for the interaction energy of the nano-scaled objects.