Coarse-grained modelling of the bionano interface
Speaker: Hender Lopez, Institut für Angewandte Physik, Eberhard Karls Universität Tübingen and Institut Laue-Langevin
We present a framework for coarse-grained modelling of the interface between foreign nanoparticles (NP) and biological fluids and membranes. Our
model is based on atom structures of the corresponding molecules membrane lipids and globular proteins in implicit solvent, which are parameterised
using experimental data or atomistic simulation results. The proposed methodology is used to predict the adsorption energies for human blood
plasma proteins on NPs of different sizes as well as the preferred orientation of the molecules upon adsorption. Our approach allows one to
rank the proteins by their binding affinity to the NP, which can be used for predicting the composition of the NP-protein corona for the
corresponding material. We also show how a variation of the model can be used to study the internalization of fullerenes by a lipid bilayer membrane
and thus can provide a mechanistic insight for modelling NP toxicity.
Finally we also propose a coarse-grained methodology to study the kinetics of the interaction between NPs and blood proteins.