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Design of Protein Biomaterials Through Tailored Shape and Packing Strategies of Patchy Particles

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University of Michigan - Ann Arbor Ann Arbor United States

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Major Goals Under this effort, PIs Glotzer and Ellington aim to apply their understanding of the assembly of model colloids to the design of a biomaterial with defined functionality. They will apply advanced understanding of shape, packing, and assembly of hard shapes and patchy anisotropically interacting nanoparticles Glotzer to create protein-based aggregates Ellington. Using fluorescent proteins as a model system, we will predict specific surface substitutions that will lead to thermodynamically stable packings that can be engineered and validatedusing biophysical methods. In the first reporting period the Ellington group observed the assembly of well-defined, symmetric protein 16merstermed protomers from oppositely charged green fluorescent protein GFP derivates. We were able to rationalize the stability of the observed structures using a novel computational model parameterizing the protein shape and attractive patches. In the second reporting period the main objective was to predict the self-assembly of those structures from minimal models in computer simulation, before these are realized in the lab. One of the first steps will be to test whether our model is capable of predicting the effect of mutations in order to disrupt oligomer formation. Corresponding mutagenesis experiments will be carried out in the Ellington group. We will investigate whether it is possible to predict the pathway to protomer formation via coarse grained Molecular Dynamics andor Monte Carlo simulations of charged monomers. Predicting pathways of self-assembly for realistic models of biomolecules into higher order structures represents a major challenge in the field and would enable us to explore the predictive design of biomaterials from protein building blocks with defined functionality. A purely computational goal of this grant is to elucidate pathways to protein crystal formation.

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Technical Report,15 May 2015,14 Sep 2018



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Approved For Public Release;

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