Probing Interactions of Plastic Nanoparticles with Biomolecular Systems via Molecular Simulations

Nanoplastics (NPLs), generated through widespread plastic use and subsequent degradation, present emerging risks to the environment and human health due to their capacity to interact with biomolecular systems and affect the structure and function of biological molecules. Investigating the interactions between NPLs and biomolecules remains challenging due to the limitations of experimental techniques in characterizing nanoparticles in diverse biological environments, as well as the complexity and variability of NPL chemistries and properties. Physics based computational simulations employing quantum mechanical and/or classical molecular dynamics methods offer atomically resolved insights into NPL-biomolecule interactions in physiologically relevant environments not yet achievable empirically. This perspective summarizes recent simulation studies aiming to elucidate the mechanisms by which NPLs interact with proteins, nucleic acids, lipid membranes, and pharmaceutical drug molecules and develop strategies to mitigate the impacts of plastic pollution.