Molecular interpretation of experimental data in complex fluids often requires simulations of systems at high concentrations or in states of moderate-to-high local crowding. These include data from both established and emerging technologies, including imagining, microfluidics, surface plasmon resonance, and biosensors. Of increasing interest is the design of functionalized nanostructures for applications in nanomedicine, including diagnostics and therapeutics. A method is presented for the systematic investigation of such systems through computer simulations. The roots of the method were recent needs to explain the behavior of ultrasmall nanoparticles in blood serum, as measured with DLS; to understand the size-dependent aggregative behavior of gold nanoparticles in biofluids, as measured with AUC; and to explain dramatic changes in protein-nanoparticle binding kinetics upon seemingly modest changes in surface chemistry, as inferred from SPR experiments. The method described here embeds unique features that makes it a valuable tool for the design of novel experiments and to provide molecular interpretation of experimental data. Applications is illustrated through the design of nanostructures of various shapes (e.g., spheres, plates, rings, tubes, and rods), crystal compositions (with emphasis on magnetite and gold), and surface chemistries; the effects of these design parameters on the interactions with biologically active proteins and lipid membranes will be discussed.

Multiscaling method for systematic investigation of nanostructure-biointerface interactions in crowded biological media

2019 Spring National Meeting

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