The discovery 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 their capabilities at the 1 to 1000 nanometer scale and molecular recognition mechanisms on metals, oxides, and biominerals (apatites). Applications to nanocrystal growth, catalyst design, hydrogels, and therapeutics are shown. The mechanism of specific adsorption and assembly of peptides and biomacromolecules onto metallic and oxidic nanostructures will be described according to measurements and simulations with novel force fields and surface models. Thereby, differences in surface energy the diversity in surface chemistry are found to play a major role, as illustrated for silica and apatites where changes in pH lead to similarity scores of attracted peptides lower than 20%. Possible controls and design principles are explained.

Discovery of biomaterials by simulation and experiment: Molecular recognition, assembly, applications

256th National Meeting (2018)

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