Multiscale investigation of self-assembling π-conjugated peptides

Rachael Mansbach, Ohio Supercomputer Center

Usage Details

Certain proteins containing aromatic groups can assemble under appropriate conditions to form fluorescent mini-“wires” that can be used for electronic applications such as photovoltaic cells, light-emitting diodes, or pH sensors. Such organic electronics are desirable due to their ease of manufacture and nontoxicity. In order to be able to produce rational principles for the design of such proteins, it is of great importance to understand their assembly on a molecular scale. Using Blue Waters, we employ coarse-grained molecular dynamics to study how changing the chemical properties of a series of proteins containing aromatic centers changes the properties of their amorphous aggregation. We illuminate generic properties of aggregation and identify five potential chemistries for further study. In the future, this work could help lead to the production of new biocompatible electronic devices.