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Peptide Corona Formation on Polyethylene Surfaces: A Combined Computational and Experimental Study
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Researchers used a combination of molecular dynamics simulations and experiments to study how peptides from food and biological systems form coronas on polyethylene microplastic surfaces. They found that peptide adsorption is governed by amino acid hydrophobicity and surface potential, altering both the plastic particle behavior and the bound peptides' biological activity.
Plastics, now integral to daily life, have entered the ecosystem by forming ecocoronas with biological and nonbiological molecules. Proteins, which are highly abundant in these systems, act as efficient partners for plastics to blend into their surroundings, governed by the chemical properties of amino acids and the surface potential of plastics. This study employs molecular modeling to investigate the interactions between polyethylene nanoplastics and amino acids. It also provides a modeling protocol for studying corona formation at the atomic level. Plastic nanoparticles are generated using simulated annealing and molecular dynamics simulations, followed by the formation of plastic-peptide coronas. This integrated computational-experimental approach reveals, for the first time, distinct sequence-dependent adsorption behaviors where valine-, tyrosine-, and tryptophan-based peptides form compact, high-affinity coronas, whereas arginine-based peptides exhibit weak, dispersed adsorption with greater solvent exposure. The valine-based corona demonstrates aggregation, whereas the arginine-based corona destabilizes at elevated temperatures. Computational predictions are quantitatively validated by equilibrium adsorption isotherms, providing confidence in the simulation framework. The complexation with plastic nanoparticles affects the backbone dihedral angles and, consequently, the secondary structure of the peptides. These findings provide atomistic insight into the plastic-peptide corona formation and establish a mechanistic foundation for predicting peptide-plastic interactions, with implications for environmental persistence, biomolecular recognition, and the design of polymeric materials with controlled biointerface properties.
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Peptide CoronaFormation on Polyethylene Surfaces:A Combined Computational and Experimental Study
AI summary Read the abstract
Researchers used molecular modeling and experiments to investigate how peptides form eco-corona layers on polyethylene microplastic surfaces, finding that peptide adsorption is governed by amino acid hydrophobicity and surface chemistry. The study provides molecular-level insight into how plastics integrate into biological environments by binding proteins and peptides.
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Using computer simulations, researchers studied how nanoplastics interact with small protein fragments and cell membranes at the molecular level. They found that nanoplastics readily bind to proteins, forming a coating called a protein corona, which changes how the plastics behave when they encounter cell membranes. This research helps explain how nanoplastics might enter human cells, since the protein coating could either help or hinder the particles from crossing biological barriers.
Modeling the Bionano Interactions of Polypropylene Nanoparticles
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Researchers used a combination of all-atom and coarse-grained molecular dynamics simulations to model how proteins adsorb onto polypropylene nanoparticle surfaces, revealing specific binding motifs and conformational changes that govern the biological corona formation critical to toxicological risk assessment.
Modeling the Bionano Interactions of Polypropylene Nanoparticles
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Researchers used all-atom and coarse-grained molecular dynamics simulations to map how proteins adsorb onto polypropylene nanoparticle surfaces and form protein coronas, finding that final corona composition reflects the relative binding energies and favorable orientations of competing proteins rather than their bulk concentrations.
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Researchers found that when microplastics encounter proteins in biological fluids, they get coated in a "protein corona" that depends heavily on the plastic's chemical additives, surface area, and how much it has been weathered in the environment. This coating changes how microplastics behave in the body, meaning toxicity studies need to account for these real-world surface changes.
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