Nanoplastics and Biostructures: Exploring the Capabilities of MD Computer Simulations

Authors

Jakub Kraus
University of Silesia, Faculty of Science and Technology
Piotr Mika
University of Silesia, Faculty of Science and Technology
Mateusz Wiśniewski
University of Silesia, Institute of Physics
Zbigniew Dendzik
University of Silesia, Institute of Physics
DOI: https://doi.org/10.18690/um.fov.5.2026.7

Synopsis

Micro‑ and nanoplastics (MNPs) represent a class of emerging contaminants whose diminutive dimensions, extensive surface area, and chemical resilience facilitate intimate interactions with biomacromolecules. Owing to their ability to traverse biological barriers, MNPs accumulate in tissues and directly engage proteins, nucleic acids, and lipid assemblies, thereby perturbing structure and function. Nanoplastics, in par-ticular, adsorb onto protein surfaces, disrupt secondary and tertiary conformations, and partition within lipid bilayers. Molecular dynamics (MD) simulations provide atom-istic insight into these processes–adsorption, corona formation, membrane insertion, and conformational modulation-complementing in vitro, in vivo, and epidemiological investigations. Current knowledge on MNP‑induced alterations of protein architecture and membrane integrity is synthesized, integrating toxicological data, biophysical measurements, and MD results. A streamlined MD workflow is presented for nanoplastic–protein and nanoplastic–membrane systems, outlining key structural, thermodynamic, and dynamical observables (e.g., protein RMSD, membrane order parameters, surface coverage, interaction energies) that correlate with experimental endpoints such as enzy-matic inhibition, membrane leakage, oxidative stress, and inflammation. Finally, conceptual and methodological challenges in linking atomistic mechanisms to adverse out-come pathways and risk assessment are discussed.

Author Biographies

Jakub Kraus, University of Silesia, Faculty of Science and Technology

Jakub Kraus is a Master’s student in Micro- and Nanotechnology with a strong engineering background in Applied Computer Science. His primary research focuses on computational biophysics, specifically the modeling of ion channel gating dynamics. By leveraging his expertise in software engineering and systems programming, he develops and implements machine learning algorithms to analyze complex nanoscale transport phenomena.

Katowice, Poland. E-mail: jakub.kraus@us.edu.pl

Piotr Mika, University of Silesia, Faculty of Science and Technology

Piotr Mika is a Micro- and Nanotechnology Master’s student, building on an engineer-ing education in Applied Computer Science. His research interests lie in computational modeling and simulation of complex physical phenomena at the nanoscale. With ex-perience in high-performance computing and modern machine learning methods, he applies advanced numerical and data-driven approaches to problems in biophysics.

Katowice, Poland. E-pošta: piotr.mika@us.edu.pl

Mateusz Wiśniewski, University of Silesia, Institute of Physics

Mateusz Wiśniewski is a PhD student at University of Silesia in Katowice, affiliated with the Institute of Physics at the Faculty of Science and Technology. His research in-terests include stochastic processes and Brownian motion. In particular, he focuses on the theoretical modeling of non-Markovian dynamics of microscopic systems.

Katowice, Poland. E-pošta: mateusz.wisniewski@us.edu.pl

Zbigniew Dendzik, University of Silesia, Institute of Physics

Zbigniew Dendzik is an associate professor at the University of Silesia in Katowice, affiliated with the Institute of Physics. His research interests include properties of two-dimensional phases of mesogens, prenematic fluctuations in nanoparticles-doped liquid crystals and mechanical properties of biomembranes, studied with molecular dynamics computer simulation methods.

Katowice, Poland. E-mail: zbigniew.dendzik@us.edu.pl

Downloads

PDF

Volume

Artificial Intelligence and Environmental Challenges: Research Insights and Emerging Solutions

Pages

131-150

Published

June 18, 2026

Categories

Copyright (c) 2026 University of Maribor, University of Maribor Press

License

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Kraus, J., Mika, P., Wiśniewski, M., & Dendzik, Z. (2026). Nanoplastics and Biostructures: Exploring the Capabilities of MD Computer Simulations. In R. Leskovar (Ed.), Artificial Intelligence and Environmental Challenges: Research Insights and Emerging Solutions (pp. 131-150). University of Maribor Press. https://doi.org/10.18690/um.fov.5.2026.7