Capture-and-Disrupt Mechanism of Viral Envelope Rupture by a Hyperbranched Polymer Brush: A Coarse-Grained Molecular Dynamics Study

The development of nanostructured coatings capable of physically disrupting viral envelopes presents a compelling strategy for passive antiviral surfaces. In this study, coarse-grained molecular dynamics (MD) simulations were employed to investigate the rupture of a viral envelope induced by a thermoresponsive hyperbranched polymer brush, comprising a flexible backbone with mixed-functionality side chains. The simulations revealed a distinct four-stage “capture-and-disrupt” mechanism: (i) vesicle approach and adsorption driven by polymer configurational entropy and surface confinement, (ii) electrostatically guided insertion of polymer side chains into the membrane, (iii) localized puncturing and thinning of the lipid bilayer via cooperative electrostatic and hydrophobic interactions, and (iv) progressive envelope disintegration through membrane destabilization. This interplay between entropic confinement, electrostatics, and hydrophobicity provides a general physical framework for virus–polymer interactions. Remarkably, viral rupture occurred within 20 ns across a wide temperature range of 250–325 K (−23 to 52 °C), underscoring the robustness of the physical disruption pathway. This work provides the first molecular-level simulation of a viral envelope rupture, through purely physical effects (chain entropy, electrostatics, and hydrophobicity), induced by a thermally tunable multicomponent hyperbranched polymer brush. The resulting polymer physics–based mechanism enables rational design of synthetic antiviral nanocoatings for advanced materials in healthcare, filtration, and public infrastructure.