Cellular Injection Using Carbon Nanotube: A Molecular Dynamics Study

Abstract

Determination of an injection condition which is minimally invasive to the cell membrane is of great importance in drug and gene delivery. For this purpose, a series of molecular dynamics (MD) simulations are conducted to study the penetration of a carbon nanotube (CNT) into a pure POPC cell membrane under various injection velocities, CNT tilt angles and chirality parameters. The simulations are nonequilibrium and all-atom. The force and stress exerted on the nanotube, deformation of the lipid bilayer, and strain of the CNT atoms are inspected during the simulations. We found that a lower nanotube velocity results in successfully entering the membrane with minimum disruption in the CNT and the lipid bilayer, and CNT's chirality distinctly a®ects the results. Moreover, it is shown that the tilt angle of the CNT in°uences the nanotube's buckling and may result in destroying the membrane structure during the injection process.

Numerical simulation of nanoneedle-cell membrane collision: minimum magnetic force and initial kinetic energy for penetration

“…However, the reported penetration forces in these studies do not align appropriately with experimental data [8]. For instance, Mahbobi et al [5] reported that the penetration force for a Carbon Nanotube (CNT) with a diameter of 1.53 nm is approximately 4.6 nN. However, Penedo's experimental findings suggest that the force for a 50 nm diameter is around 0.1 nN.…”

“…Previous research has focused on investigating the mechanical aspects of MDT, specifically the forces and initial velocities necessary for penetrating tissues and cells. For instance, Mahboobi et al [5] conducted Molecular Dynamics(MD)-based simulations to investigate penetration force as a function of impact angle, as well as to examine projectile buckling. Similarly, Raczynski et al [6] obtained force-indentation length diagrams through MD simulations, investigating different constant indentation velocities.…”

An Improved Method for Magnetic Nanocarrier Drug Delivery across the Cell Membrane

“…More precisely, this study figured out the effects of the size and type of CNT on the mechanism of spontaneous exothermic insertion of CNTs into the lipid bilayer membranes. MD simulations have been employed to examine the penetration of a CNT into a pure 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) cell membrane under various injection velocities, CNT tilt angles and chirality parameters [ 24 ]. Raczyński et al [ 25 ] demonstrated a series of steered molecular dynamics (SMD) simulations on two types of armchair CNTs, open-ended and capped, to examine the process of nanoindentation of the phospholipid bilayer by SWCNTs.…”