Molecular Simulation and Experimental Studies of Interactions between Nanoparticles and Biological Membranes

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Recent advances in the available experimental techniques to synthesize nanoparticles from a variety of starting materials and with a controlled geometry, size distribution and surface chemistry opened newpportunities in using these nanoparticles for drug delivery, imaging and as antimicrobial agents. Rational design of multifunctional nanoparticles with programmable functionalities requires understanding of how they interact with cell membranes. On the other hand, man-produced nanoparticles and nanoobjects, such as plastic nanoparticles in water and soot in the air are considered as a rapidly aggravating threat to the environment, marine life, and human health worldwide. Accurate assessment of the risks, associated with these nanoobjects in everyday environment also requires detailed understanding of how they interact with cells and with biological membranes in particular, as the cell's defense barrier. This project offers a comprehensive approach to this understanding by combining large scale coarse-grained molecular dynamics simulation with experimental studies and characterization. In particular, molecular simulations will be used to explain specific patterns of behaviour recently observed for engineered silica nanoparticles and cell membranes; insights obtained from the molecular simulation can then be used to rationalize the design of nanoparticles with specific interaction characteristics and to guide the experimental effort in understanding the interaction mechanisms of common nanopollutants.