Figure 7. Results of thermodynamic and kinetic properties of permeation of neutral hydrophobic, cationic and anionic 3 nm AuNP through skin lipid bilayer.

(a) Free energy of permeation (dG) (b) Diffusion coefficient D(z) (c) Resistance of permeation R(z) of thiol coated neutral hydrophobic, cationic and anionic 3 nm AuNP along the bilayer normal (z) calculated using constrained CG MD simulation. (d) Final snapshot of 1 μs unconstrained simulation of skin bilayer in the presence of 3 nm anionic AuNP at different z constrained position. The initial configuration for these simulation, was the final structure of the constrained simulation at given z position. Here z = 0 correspond to the bilayer centre. Bilayers were assumed to be symmetric and profile in one leaflet (upper) was replicated in another leaflet. Water molecules were removed for the purpose of clarity. Images/snapshots were created using the VMD software⁵⁹. For color code refer to web version of the article.