[SY-H11] Topological defect structure in the self-assembly of semiflexible polymers under spherical confinement
Static and dynamic properties of macromolecules are often strongly affected in confinement, due to the enforced constraints on polymer motion and conformation. Moreover, for semiflexible polymers like DNA and actin, the confinement effects also compete with the enthalpic costs of bending. Using coarse-grained molecular dynamics simulations, we explore the phase behavior of semiflexible polymers confined to spheres and thin spherical shells. We observe a disordered-to-nematic ordering transition as a function of chain stiffness accompanied by the emergence of topological defects on the surface. Each of the configuration variables including chain length, packing density, chain stiffness and shell thickness uniquely affects the phase behavior, including the nature and relative orientation of the defects. Systemic trends observed could pave the way for a better understanding of the links between topological defects and elastic properties of the macromolecules. Further, controlling the nature and locations of these defects could also be crucial in understanding other multiscale biological processes involving these biomolecules like chromosomal packing of DNA and gene regulation.