Atomistic Modeling of Organic-Inorganic Interfaces in Biosilica

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During the first funding period of the research unit, two major questions were addressed: (a) understanding the interaction properties and structural features of choline molecules and silica surfaces as a case study on a simple model system, and (b) aggregation tendencies of polyamine molecules under various conditions. Methodologically, these investigations helped to benchmark and clarify both the accuracy and the limitations of atomistic classical force fields and they will build the basis to address various problems during the second funding phase, where the focus will be on the atomistic modelling of organic-inorganic systems. We will investigate the following issues: (i) Clarifying the hypothesized catalytic effect of polyamines in biosilica formation; (ii) Gaining additional insights into the aggregation behavior of polyamines (and silaffins in a later stage) with a focus on the dominant microscopic interactions (electrostatic, hydrophobic, hydrogen-bond); (iii) Addressing spatial organization and the nature of the interactions between polyamines and silica nanoclusters and silica surfaces; and (iv) Performing initial studies of the interaction of polyamines with other organic components such as chitin and silaffins. We will use both, quantum mechanical and classical simulation techniques and aim at further strengthen our cooperation with the experimental partners.