Coarse-grained simulations of the adsorption of human blood proteins onto charged nanoparticles
Prof. Vladimir Lobaskin (University College Dublin)

When nanoparticles (NP) enter a living organism, they are first exposed to biological fluids, which leads to formation of a protein layer (protein corona) around the NP. It has been proposed that the composition and dynamics of the NP-protein corona determines its biological reactivity and toxicity. Understanding the molecular mechanisms that lead to formation of the NP-protein corona is of capital importance as it can help to design NPs with specific functions for nanomedicine and to predict the toxicity of engineered nanoscale materials.
Recent computational works have focused in studying the molecular mechanisms behind the formation of the NP-protein corona for rather big NP sizes (greater than 40 nm radius). We present a general Coarse-Grained model developed to calculate the adsorption energies of proteins onto hydrophobic NPs of arbitrary size. The protein globules are modeled as rigid 3D bead-spring networks, where each aminoacid is represented by one bead. In this presentation, we give a detailed description of our model and numerical results on adsorption energy for six most abundant human blood plasma proteins on inorganic hydrophobic NPs of different radii and charge. Our results for the adsorption energies and preferred globule orientations agree with previous full atomistic simulations. We also present qualitative predictions for the composition of the NP-protein corona that agree with experimental results.