Thermodynamic Size Control in Curvature-Frustrated Tubules: Self-Limitation with Open Boundaries.

ABSTRACT: We use computational modeling to investigate the assembly thermodynamics of a particle-based model for geometrically frustrated assembly, in which the local packing geometry of subunits is incompatible with uniform, strain-free large-scale assembly. The model considers discrete triangular subunits that drive assembly toward a closed, hexagonal-ordered tubule, but have geometries that locally favor negative Gaussian curvature. We use dynamical Monte Carlo simulations and enhanced sampling methods to compute the free energy landscape and corresponding self-assembly behavior as a function of experimentally accessible parameters that control assembly driving forces and the magnitude of frustration. The results determine the parameter range where finite-temperature self-limiting assembly occurs

SUBMITTER: Tyukodi B 

PROVIDER: S-EPMC10362403 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature