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Spacing Over Sequence: Design Considerations for Polystyrene-binding Polypeptides
Summary
Scientists are designing tiny protein chains that can grab onto plastic particles, which could eventually help detect or clean up nanoplastics in our environment and bodies. This study found that having the right building blocks isn't enough—how those pieces are spaced out along the chain matters just as much for getting a strong, reliable grip on plastic surfaces. This is an early but important step toward creating better tools to capture microplastics before they become a bigger health concern.
Plastic-binding polypeptides have emerging applications in biosensor design, materials functionalization, and nanoplastic capture, and the rational design of new sequences requires the development of structural and sequence-based design principles. Here, we demonstrate a computational workflow combining atomistic molecular dynamics simulations and enhanced sampling to evaluate polypeptide binding to polystyrene, a common commodity plastic. We investigate three candidate sequences previously proposed as polystyrene binders, all enriched in aromatic or cationic residues expected to interact with polystyrene’s aromatic rings. We find that two sequences bind stably through apparent π-stacking and cation-π interactions, while one fails to bind despite similar composition. Our analysis demonstrates that composition alone does not determine successful binding and that amino acid spacing and accessibility to multiple binding configurations are determining factors for stable polystyrene binding.