Peptide Corona Formation on Polyethylene Surfaces: A Combined Computational and Experimental Study.

Area of Science:

• Environmental Science
• Materials Science
• Biochemistry

Background:

• Plastics are ubiquitous, forming ecocoronas with biomolecules in ecosystems.
• Proteins readily interact with plastics, influenced by amino acid properties and plastic surface potential.

Purpose of the Study:

• To investigate interactions between polyethylene nanoplastics and amino acids using molecular modeling.
• To develop a protocol for atomic-level corona formation studies.

Main Methods:

• Generated plastic nanoparticles via simulated annealing and molecular dynamics.
• Simulated plastic-peptide corona formation.
• Validated computational predictions with equilibrium adsorption isotherms.

Main Results:

• Observed sequence-dependent adsorption: valine, tyrosine, and tryptophan peptides formed compact, high-affinity coronas.
• Arginine-based peptides showed weak, dispersed adsorption with solvent exposure.
• Valine coronas aggregated; arginine coronas destabilized at higher temperatures.
• Plastic complexation altered peptide backbone dihedral angles and secondary structures.

Conclusions:

• Provided atomistic insights into plastic-peptide corona formation.
• Established a foundation for predicting peptide-plastic interactions.
• Implications for environmental persistence, biomolecular recognition, and material design.