DMREF Integrating theory, computation and experiment to robustly design complex protein-based nanomaterials

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In this project funded by the Designing Materials to Revolutionize and Engineer our Future program of the Chemistry Division, Professors David Baker of the University of Washington and Todd Yeates of the University of California, Los Angeles will develop robust methods for the design of complex protein-based nanomaterials. The research project will integrate theory, computation, and experiment to describe the possible space of symmetric protein assemblies and develop methods for the rapid and reliable production of novel materials. An atlas of theoretical symmetric architectures will be delineated and integrated with cutting-edge protein structure modeling software to identify novel amino acid sequences predicted to self-assemble into precisely defined structures. The corresponding proteins will be produced experimentally and their structures determined at high resolution to provide feedback for the improvement of both the theoretical and computational aspects of the program. In this way, a general approach for patterning complex protein-based materials with sub-nanometer resolution will be developed that is expected to have a profound impact on the fields of molecular self-assembly and nanomaterials. Biological systems use proteins to carry out complex tasks at the molecular level. Proteins are "oligomers": they are composed of multiple chemical subunits linked together in a long chain. The chain must fold into a specific, complex shape in order for the protein to become functional. Additionally, protein units can interact to form larger structures that perform an array of chemical and mechanical functions. This research project involves a joint experimental and computational effort to design proteins that can fold and assemble into preordained structures. Long-term outcomes of this basic research could include the development of new types of medicines, materials with unprecedented properties, and other useful chemical technologies.