On the impact of nanotube diameter on biomembrane indentation – Computer simulations study

The influence of the single-walled carbon nanotubes on the phospholipid bilayer has been studied using steered molecular dynamics (SMD) simulations. The impact of different nanotubes on the phospholipid bilayer structure is discussed as well as the speed of indentation. Additionally, a series of simulations with pulling out of the nanotubes from the membrane were performed. The deflection of the membrane in both nanoindenation and extraction processes is also discussed. The self-sealing ability of membrane during this process is examined. Complete degradation of the bilayer was not observed even for the most invasive nanoindentation process studied. The obtained results show that carbon nanotubes can be regarded as potential drug carriers for targeted therapy. [Display omitted] •Computer simulations of phospholipid bilayer indentation with carbon nanotubes were performed.•Nanotubes of different diameters for different puling velocities were studied.•Nanotube extraction from phospholipid bilayer was modeled.•Average force, required work and number of extracted molecules were assessed and discussed.•Membrane self-sealing process is discussed.