Effect of the ligand's bulkiness on the shape of functionalized gold nanoparticles in aqueous solutions: A molecular dynamics study

The functionalized gold nanoparticles (FGNPs) behaviour in biological environments is completely altered by the presence of protein corona. Avoid its formation is required to design NP surface to specific targets. In the present work we investigated, by using atomistic Molecular Dynamics (MD) simulations, the interfacial structural properties of a FGNP in physiological solutions. The behaviour of three zwitterionic sulfobetaine, proved to avoid protein corona formation, is compared with pegylated one. MD simulations describe a change in shape, named “chain blossom” as function of the bulkiness and hydrophobicity of sulfobetaine headgroup and its effect on the FNGP surface properties is discussed.