Dynamic Mesh-based Simulations of Vesicle Interactions with Anisotropic Nanoparticles

Understanding the intricate interactions between nanoparticles and fluid vesicles is crucial for assessing their impact on biological processes. While previous research has extensively investigated vesicle-particle interactions, the complexities of wrapping processes, particularly involving irregular and anisotropic particles, remain incompletely understood. In this study, we present a force-based, continuum membrane model employing a triangulated membrane representation and discrete differential geometry to study the dynamics of vesicle-particle interactions. Our model accurately captures the morphological transformations of vesicles and the wrapping of spherical nanoparticles by computing forces originating from membrane bending and particle adhesion. To validate our simulation results, we compare them with theoretical predictions of minimal bending energy and the corresponding vesicle shapes. We then quantitatively explore interactions between individual spherical particles and spherical vesicles by sampling energy landscapes across various different wrapping fractions. Furthermore, we develop two algorithms describing adhesion between the membrane and arbitrarily shaped particles, which are represented by 3D polyhedra meshes. We systematically compare the effects of these adhesion algorithms on the wrapping dynamics and energy profiles. This innovative model significantly enhances our ability to examine the dynamics of vesicle-particle interactions, offering insights into the biological consequence of nanoparticle exposure.