Application of graphene as a nanoindenter interacting with phospholipid membranes - computer simulation study

Abstract

Synthesis of graphene (GN) in 2004 stimulated wide interest inpotential applications of 2D materials in catalysis, optoelectronics, biotechnology,and construction of sensing devices. In the presented study, interactions betweenGN sheets and phospholipid bilayers are examined using steered moleculardynamics simulations. GN sheets of different sizes were inserted into a bilayer andsubsequently withdrawn from it at two different rates (1 and 2 m/s). In somecases, nanoindentation led to substantial damage of the phospholipid bilayer;however, an effective self-sealing process occurred even after significantdegradation. The average force and work, deflection of the membrane duringindentation, withdrawal processes, and structural changes caused by moving sheetsare discussed. These quantities are utilized to estimate the suitability of GN sheetsfor targeted drug delivery or other nanomedicine tools. The results are comparedwith those obtained for other nanostructures such as homogeneous andheterogeneous nanotubes.