曲率受抑小管中的热力学尺寸控制：开放边界的自限制
Thermodynamic size control in curvature-frustrated tubules: Self-limitation with open boundaries
摘要：
我们使用计算建模来研究几何受挫组件，其中的局部包装几何的子单元是不兼容的统一的，无应变的大规模组装的基于粒子的模型的组装热力学。该模型考虑离散的三角形亚基，驱动组件朝向一个封闭的，六边形有序的小管，但具有局部有利于负高斯曲率的几何形状。我们使用动态蒙特卡罗模拟和增强的采样方法来计算自由能景观和相应的自组装行为作为控制组装驱动力和挫折的大小的实验可访问的参数的函数。结果确定了有限温度自限制组装发生的参数范围，其中平衡组装尺寸分布在明确定义的有限尺寸附近急剧达到峰值。模拟还确定了两种机制，系统可以逃脱挫折和组装到无限的大小，并确定抑制无限增长的亚基的粒子尺度特性。
英文摘要：
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 towards 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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