(532g) Design of Biomaterials By Simulation and Experiment:Molecular Recognition, Assembly, and Applications

The development of functional biomaterials remains largely driven by serendipitous trial-and-error studies, whereby the rational understanding and design using modeling and simulation play an increased role thanks to more affordable computing resources and more accurate models. This talk describes simulation techniques and capabilities at the 1 to 1000 nanometer scale to understand recognition and assembly of metal, oxide, and biomineral nanostructures and their biomolecular interfaces. Applications to nanocrystal growth, catalyst design, hydrogels, and therapeutics are shown, including examples to use such methods as mainstream tools. Specific adsorption and assembly of peptides and macromolecules on metallic and oxide/hydroxide nanostructures will be described according to measurements and simulations, including predictions of chemical reactivity and guidance in designing new commercial products. Surface model databases and force fields in chemical accuracy such as the Interface force field appear to be critical as details of surface chemistry, electrolyte composition, and interfacial interactions play a key role.