Au nanoparticles in lipid bilayers: A comparison between atomistic and coarse-grained models.
Salassi S., Simonelli F., Bochicchio D., Ferrando R., Rossi G.
Designing metal nanoparticles (NPs) with biomedical applications requires the molecular understanding of their interaction with cells. We use coarse-grained (CG) molecular dynamics to investigate the interaction between charged monolayer-protected Au NPs and lipid membranes. We study molecular mechanisms and energetics of the NP-membrane interaction, for cationic and anionic NPs. We critically compare the predictions of an atomistic force field to those obtained using three versions of the Martini CG force field, which differ in the treatment of electrostatics and water polarizability. Our conclusions provide general guidelines to choose the appropriate CG model for the simulation of charged NP-membrane interactions.