Figure 5. Result of interaction of constrained neutral hydrophobic AuNPs with skin lipids bilayer in constrained MD simulation.

Final snapshot of thiol coated AuNPs of size of 2–5 nm bilayer (at different z position) in the end of 100 ns constrained simulation run. The head groups of lipids (CER, CHOL and FFA), CER tail, CHOL aromatic rings, FFA tail, thiol chain and AuNP are shown in green, magenta, red, blue, yellow and dark green color respectively. Water molecules were removed for the purpose of clarity. Images/snapshots were created using the VMD software⁵⁹. Here z = 0 correspond to the bilayer centre.