Session 6: Nanoparticle-membrane interaction

From modeling nanoparticle-membrane interaction towards toxicology

Thorsten Auth


Forschungszentrum Jülich, Germany


Karandeep Singh, Sabyasachi Dasgupta, Qingfen Yu, Thorsten Auth, and Gerhard Gompper, Theoretical Soft Matter and Biophysics, Institute of Complex Systems and Institute for Advanced Simulation, Forschungszentrum Jülich, Germany


Mechanisms that lead to toxic effects of nanoparticles can be understood on various levels from electronic structure via molecular interactions to mesoscopic tlength scales.

We study the interaction of nanoparticles with lipid bilayer membranes as a first step to understand the interaction of nanoparticles with biological cells. For particles that are larger than 20 nanometers, the deformation energy cost for the membrane and the adhesion energy gain upon contact of particle and membrane are the two main energetic contributions.

We use a continuum model for the membrane to calculate the energy cost to wrap the nanoparticle. With the help of wrapping diagrams, we characterize whether the nanoparticle is free, membrane-bound, or completely wrapped.

For homogeneous adhesion strength, we systematically investigate the nanoparticle-membrane interaction for various nanoparticle shapes and curvature-elastic properties of the membrane. We find that non-spherical particles are bound to the membrane for a wide range of parameters.

Furthermore, we couple deformation energy calculations with calculations for receptor-ligand bonds and electrostatic interactions to account for multi-component membranes of biological cells.

Our results provide a systematic understanding for descriptors that can be used for hazard assessment of nanoparticles.