Membrane fusion is crucial for infection of enveloped viruses, cellular transport, and drug delivery via liposomes. Nanoparticles can serve as fusogenic agents facilitating such membrane fusion for direct transmembrane transport. However, the underlying mechanisms of nanoparticle-induced fusion and the ideal properties of such nanoparticles remain largely unknown. Here, we used molecular dynamics simulations to investigate the efficacy of spheroidal nanoparticles with different size, prolateness, and ligand interaction strengths to enhance fusion between vesicles. By systematically varying nanoparticle properties, we identified how each parameter affects the fusion process and determined the optimal parameter range that promotes fusion. These findings provide valuable insights for the design and optimization of fusogenic nanoparticles with potential biotechnological and biomedical applications.

CEITEC Central European Institute of Technology Kamenice 5 625 00 Brno Czech Republic

Department of Condensed Matter Physics Faculty of Science Masaryk University Kotlářská 2 611 37 Brno Czech Republic

National Centre for Biomolecular Research Faculty of Science Masaryk University Kamenice 5 625 00 Brno Czech Republic

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