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July 29, 2026The Journal of Physical Chemistry BOpen Access

Tutorial for Atomisticand Coarse-Grained Simulationsof Membrane-Nanoplastic Interactions Using GROMACS

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Authors

SMSasthi C. MandalAAAtanu Acharya

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Overview

Computational tutorial demonstrates multiscale modeling workflows in lipid-nanoplastic systems, providing standardized protocols for biophysical analysis.

Key Points

  • Provide a practical, step-by-step tutorial for modeling and simulating interactions between lipid membranes and nanoplastics across atomistic and coarse-grained resolutions.
  • Modeled three distinct aqueous systems—polystyrene alone, POPC membrane alone, and a POPC-polystyrene complex—at both atomistic and coarse-grained scales using CHARMM-GUI.
  • Conducted molecular dynamics simulations with GROMACS and calculated key biophysical parameters using built-in analysis tools and Tcl scripts.
  • Outlined standardized workflows to quantify the radius of gyration of polystyrene particles in aqueous solution.
  • Demonstrated reliable calculation of membrane structural properties, including area per lipid, bilayer thickness, order parameters, and lipid lateral diffusion coefficients.

Cite This Study

Mandal et al. (2026) studied this question.

synapsesocial.com/papers/6a7e9cc10afb75d2490263cfhttps://doi.org/10.1021/acs.jpcb.6c01672
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