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.