Nanoplastics are plastic particles smaller than 1 micron that pose significant health concerns. Due to their small size, they can be easily ingested and may accumulate in organs, cross biological barriers, and cause inflammation, oxidative stress, or other harmful health effects. This long-term impact on human health motivates the study of environmental removal methods. Protein-based materials are a promising candidate for tackling plastic pollution in water because of their ability to bind with specific molecular targets. In this work, we use molecular dynamics simulations and enhanced sampling calculations to evaluate polypeptide sequences and their ability to bind with polystyrene. Free energy profiles corresponding to multiple polypeptide candidates will be compared in order to understand thermodynamic factors affecting binding ability.
