(692g) Pulling Response of De Novo Protein Mechanophores in Synthetic Medium

Bio-based, bio-sourced, and biodegradable plastics are crucial sustainable material solutions to meet our future demands. Recent studies have reported additive manufacturing of tough, protein-based composite hydrogels and bioplastics with superior mechanical properties. In these materials, chemically modified protein is formulated into 3D printing resin ink and co-crosslinked with polymer precursors to form a permanent network. Proteins act as mechanophores to provide toughness and shape memory through their reversible unfolding and refolding processes. In this study, we present our recent simulation work on protein mechanics in the context of organic media and synthetic polymer networks. Using all-atom simulations, we investigate the mechanical response of de Novo helix repeat proteins in mixed aqueous-organic solvents under mechanical force. We show how organic solvents lead to higher protein unfolding forces and distinct unfolding pathways compared to aqueous solutions, highlighting the roles of hydrogen bonding and hydrophobic interactions. Finally, we present our ongoing work on the coarse-grained modeling of the tensile response of protein-based bioplastics. These findings contribute critical insights into the rational design of proteins as unique mechanosensitive elements in synthetic materials, highlighting the importance of considering the environmental context when repurposing proteins for synthetic environments.