Molecular Dynamics Simulation of Penetration/Permeation of Gold Nanoparticle into/across Model Cell Membrane

Abstract

In this project, we conducted molecular dynamics simulations of penetration/permeation behaviors of alkanethiol-functionalized gold nanoparticles into/across a model biological membrane (phospholipid bilayer). 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 can highly induce spontaneous permeation of nanoparticles across the model cell membrane.