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

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.

KEYWORDS:

• Fullerene
• membrane
• functionalised modification
• computer simulations

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the Natural Science Foundation of Jiangsu Province [grant number BK20160352], Science Research and Development Foundation of the Kangda College of Nanjing Medical University [grant number KD2018KYJJYB006], [grant number KD2019KYJJYB006], and Science Research and Development Foundation of Nanjing Medical University [grant number NMUB2019274], [grant number KD202022NYDKJ03].