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Data supporting "From Environmental Agglomerates to Membrane-Inserted Fragments: A Molecular Mechanism for Weathered Polyethylene Nanoplastics"

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Scientists used computer simulations to study how tiny, weathered plastic fragments (from breakdown of everyday polyethylene, like plastic bags) behave when they encounter cell membranes, the protective barrier around our cells. This is one piece of the puzzle in understanding whether and how nanoplastics might get inside our cells, which matters as researchers work to figure out what these increasingly common pollutants could mean for our health. Note that this particular dataset shares the technical simulation files and methods rather than reporting new findings on health effects directly.

Polymers

This dataset contains representative simulation and analysis files supporting the molecular dynamics study “From Environmental Agglomerates to Membrane-Inserted Fragments: A Molecular Mechanism for Weathered Polyethylene Nanoplastics”. The deposited files document the workflow used for the constrained potential-of-mean-force calculations performed with the OCCAM hybrid particle-field molecular dynamics code. They include representative simulation input files, topology and connectivity information, center-of-mass constraint and force-output settings, the Fortran program used for block-averaging analysis of the constraint-force time series, representative block-averaging output, and the Fortran program used for numerical integration of the mean-force and associated standard-error profiles by the trapezoidal rule. A detailed description of the file structure and analysis workflow is provided in the accompanying README file. Additional methodological details, coarse-grained mappings, simulation parameters, and interaction parameters are reported in the Supporting Information of the associated manuscript.

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Data supporting "From Environmental Agglomerates to Membrane-Inserted Fragments: A Molecular Mechanism for Weathered Polyethylene Nanoplastics"

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