Elucidation of penetration mechanisms of surface-functionalized gold nanoparticles into lipid bilayer

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In this study, molecular dynamics simulations of interaction of alkanethiol-functionalized gold nanoparticles with lipid bilayer (model of a biological cell membrane) were conducted. In particular, effects of surface charge, length of a carbon chain of the alkanethiol, and composition and structure of the lipid bilayer were analyzed. As a result, effects of surface properties of the gold nanoparticles on their adhesion and penetration mechanism into the model cell membrane at molecular level were elucidated. It was also found that more realistic structure of the lipid bilayer highly induces spontaneous permeation of nanoparticles across the whole lipid bilayer.