Computer simulation of fullerene polymers interacting with DPPC membrane: patchy functionalised modification and sequence effect

Abstract

ABSTRACT Coarse-grained molecular dynamic simulations are adopted to study the interaction of octamer (C60 fullerenes and their various derivatives – fullerenols) with DPPC lipid membranes. It is found that the translocation process of the octamer depends on the forms and proportion of functionalised modification. Our research suggests that the octamer was difficult to move into the core of lipid membrane, with the increase in patchy-modified hydroxyl groups. In addition, PMF calculations show that the functionalised fullerene polymers inserted into or adsorbed onto the bilayer are strongly energetically favourable. Our study provides reference information about the reduced toxicity of functionalised fullerene polymer.