Interactions of nanoparticles with lipid membrane: simulations and experiments

In the past decade, nanoparticles (NPs) have emerged as a promising new class of drug and gene delivery vectors as well as agents for targeted destruction of cancer cells. [1] Therefore, an in-depth atomic level understanding of NPs cellular uptake mechanism is still necessary. We report a systematic study of different NPs interacting with model membranes. Transcellular transport of gold nanoparticles (AuNPs) of different surface charge and carbon dots (C-dots) are investigated in the present study (see Fig. 1). The effect of various functional groups on membrane permeability of nanoparticle are explored. The simulations indicate that AuNPs experiences a free energy barrier to bind with the extracellular leaflet, in agreement with experiments [2]. The corresponding energy barriers for AuNPs entering the bilayer are found to be about 134 kJ/mol. Also, the energy barrier for C-dots piercing into the bilayer are calculated. The simulation results are compared with florescent microscopy investigations.