Abstract
The interactions between nanoparticles (NPs) and proteins, cells, and tissues, broadly known as nano-bio interactions, depend on the NP size and shape and on the characteristics of the NP coating layer, such as density, thickness, and chemical makeup. The dependence of nano-membrane interactions on the design parameters of ultrasmall nanostructures is studied by computer simulations. Considered here are spheres, plates, rings, rods, tubes, and helices made up of either bare magnetite or passivated gold, interacting with charged or zwitterionic membranes. The analysis reveals a strong dependence on shape, size, and layer composition of various quantities that characterize the nano-bio behavior, including binding modes and affinities. This sensitivity can be exploited to design nanostructures that bind preferentially to membranes or that stabilize or disrupt membrane structural integrity. The method used here is general and not limited to the ultrasmall regime, so it can be adopted to study other nano-bio interactions systematically. The implications for the distribution of NPs in cells and tissues (biodistribution) and for passive and active transmembrane transport are discussed, both important processes in biomedicine.