(738b) Simulation of Biological and Nanostructured Interfaces to Discover New Materials

The mechanism of specific adsorption of polymers and biomacromolecules onto metallic and oxidic nanostructures will be explained in atomic resolution resulting from simulations with novel force fields and surface models in comparison to measurements. Variations in peptide adsorption on Pd and Pt nanoparticles depending on shape, size, and location of peptides on specific bounding facets are determined by soft epitaxial processes and induced charges. Predictions of specific nanocrystal growth and shape development are possible using computation and experiment and will be illustrated by examples. Also, computational estimates of reaction rates in C-C coupling reactions and in olefin hydrogenation will be shown using particle models derived from HE-XRD and PDF data, which illustrate the utility of computational methods for the rational design of new catalysts. On oxidic nanoparticles such as silica and apatites, it is shown how changes in pH lead to similarity scores of attracted peptides lower than 20%, supported by model surfaces of appropriate surface chemistry and data from adsorption isotherms. The results demonstrate how new computational methods can support the design of nanostructures, hydrogels and drug delivery vehicles, as well as the understanding of calcification mechanisms in the human body. The main features of the INTERFACE force field for accurate simulations of inorganic/organic and inorganic/biological interfaces will be discussed and explained by means of examples.