(741d) Modeling the Self-Assembly of Super-Charged Green Fluorescent Proteins
AIChE Annual Meeting
Friday, November 2, 2018 - 9:15am to 9:40am
Using a novel computational approach based on the combination of approximately hard molecular shape represented by the GFP solvent-excluded surface and screened electrostatic interactions, we rationalize the stability of different candidate complexes, to explain the experimental findings. We find qualitative agreement with experiment for the predicted stability window as a function of added salt, and we are able to identify a unique, stable candidate structure that is consistent with TEM micrographs of the protomer. Our results suggest that supercharging is a versatile strategy to engineer synthetic, hierarchically self-assembled biomaterials, and our combined experimental and computational approach provides a model for investigating the thermodynamics of biomolecular assemblies.