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Thermodynamic Size Control in Curvature-Frustrated Tubules: Self-Limitation with Open Boundaries.
Tyukodi, Botond; Mohajerani, Farzaneh; Hall, Douglas M; Grason, Gregory M; Hagan, Michael F.
Afiliação
  • Tyukodi B; Martin Fisher School of Physics, Brandeis University, Waltham, Massachusetts 02454, United States.
  • Mohajerani F; Martin Fisher School of Physics, Brandeis University, Waltham, Massachusetts 02454, United States.
  • Hall DM; Department of Polymer Science and Engineering, University of Massachusetts, Amherst, Massachusetts 01003, United States.
  • Grason GM; Department of Polymer Science and Engineering, University of Massachusetts, Amherst, Massachusetts 01003, United States.
  • Hagan MF; Martin Fisher School of Physics, Brandeis University, Waltham, Massachusetts 02454, United States.
ACS Nano ; 16(6): 9077-9085, 2022 Jun 28.
Article em En | MEDLINE | ID: mdl-35638478
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, in which the equilibrium assembly size distribution is sharply peaked around a well-defined finite size. The simulations also identify two mechanisms by which the system can escape frustration and assemble to unlimited size, and determine the particle-scale properties of subunits that suppress unbounded growth.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article