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Modeling the bio-nano interactions of polypropylene nanoparticles
Brian Maloney1, Julia Subbotina1, Ian Rouse1
1School of Physics, College of Science, University College Dublin, Dublin, Ireland.
The Journal of Chemical Physics
|April 22, 2026
Summary
Plastic nanoparticles contaminate environments, but their health impacts are unclear. This study models protein interactions with polypropylene nanoparticles to understand how they behave in biological systems, aiding risk assessment.
Area of Science:
- Environmental Science
- Nanotechnology
- Biophysics
Background:
- Plastic micro- and nanoparticles are pervasive environmental contaminants.
- Their effects on environmental safety and human health are largely unknown.
- Understanding bio-nano interactions is crucial for impact assessment.
Purpose of the Study:
- To investigate protein adsorption and corona formation on polypropylene nanoparticles.
- To elucidate the interactions governing nanoparticle behavior in biological media.
- To inform environmental risk assessment and the design of safer materials.
Main Methods:
- Combined all-atom molecular dynamics and coarse-grained simulations.
- Derived coarse-grain potentials from atomistic simulations of amino acid-polypropylene interactions.
- Employed kinetic Monte Carlo simulations to model competitive protein adsorption and desorption dynamics.
Main Results:
- Evaluated protein binding affinities on various polypropylene surfaces.
- Demonstrated that final corona composition depends on relative binding energies and favorable binding orientations.
- Characterized the dynamics of protein adsorption and corona formation.
Conclusions:
- The study provides insights into the driving forces of protein adsorption and corona formation on plastic nanoparticles.
- Understanding these forces can guide the development of safer polymeric materials.
- Findings contribute to a better assessment of environmental risks posed by plastic nanoparticles.
