Transitioning from plastic to synthetic biomaterials is important for producing biodegradable packaging, manipulating food texture, developing biocompatible medical grafts, and enhancing durability of textiles. Structural biomaterials such as titin, silk, collagen, resilin and mussel foot proteins exhibit fascinating mechanical behavior. These model materials are critical starting points for identifying relationships between sequence and mechanical properties and are often used as templates to design synthetic biomaterials with tunable properties. Current experimental and computational methods for characterizing structural proteins are time and resource intensive, which hinders the rate at which favorable sequence mutations can be tested. Complex strategies for developing constitutive relations of these materials are most successful when computational and experimental techniques are combined to account for variable pre and post yield behavior. For resilin, silk, and other protein families, sequences vary across species producing an envelope of material properties related to sequence variability. In this project, the molecular mobility, strength, elasticity, and toughness of structural protein sequences based on silk and mussel foot proteins are characterized using molecular dynamics simulations as well as experimental data. Mutation studies are presented to asseess their impact on protein’s adhesive and cohesive properties, and this is tied with data-driven methods to relate molecular design parameters to mechanical properties in higher throughput. We then explore how current strategies for developing predictive constitutive models can be applied to explain the results in this context and for other proteins and hybrid biomaterials.

Developing predictive constitutive models of biomaterials using molecular simulations and experimental datasets

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