Giovanni Settanni, Junior faculty Max-Planck Graduate Center, Physics Department, University of Mainz:

Nano-bio interfaces investigated using molecular dynamics simulations

The effectiveness of drugs and, more in general, therapeutic agents (therapeutic proteins, liposomes, nanoparticles, medical implants etc.) is strongly influenced by the interface they form with the surrounding biological fluids. For example, the protein shell (corona) forming around nanoparticles in contact with blood is a major factor in determining their circulation half-time and immuno- and thrombogenicity. The composition of the layer of adsorbed proteins, their structure and orientation all play a fundamental role in the reaction of the organism to the therapeutic agent. However, the molecular factors at the base of these interactions are not yet very well understood. Classical molecular dynamics simulations can be used to evaluate the interactions of proteins with (nano-) materials. Here, I will present how we used this technique to study the adsorption on model surfaces of fibrinogen, a protein involved in blood coagulation, and the adsorption of plasma proteins on nanoparticles coated with hydrophilic polymers. In both cases, the simulations provide a molecular-level picture of the adsorption process which can then be used to build more general models of protein adsorption and compared with experimental data.

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