利用各向异性纳米约束技术操纵生物聚合物动力学
Manipulating Biopolymer Dynamics by Anisotropic Nanoconfinement
摘要：
纳米尺寸限制的几何形状如何影响生物材料的动力学是有趣的，但知之甚少。阐明纳米尺寸限制的结构细节可能有助于生物材料科学和医学中的药物制造。利用粗粒模型和分子模拟研究了生物聚合物在纳米尺度约束中的行为。特别是，我们解决了形状的限制蛋白质折叠动力学的影响，通过测量折叠速率和解剖结构特性的过渡态在纳米大小的球体和椭球体。我们发现，当禁闭的形式类似于过渡态的几何性质时，折叠动力学的速率最增强。在确定反应的最佳条件的形状选择性的知识将在纳米技术和制药科学产生广泛的影响。
英文摘要：
How the geometry of nano-sized confinement affects dynamics of biomaterials is interesting yet poorly understood. An elucidation of structural details upon nano-sized confinement may benefit manufacturing pharmaceuticals in biomaterial sciences and medicine. The behavior of biopolymers in nano-sized confinement is investigated using coarse-grained models and molecular simulations. Particularly, we address the effects of shapes of a confinement on protein folding dynamics by measuring folding rates and dissecting structural properties of the transition states in nano-sized spheres and ellipsoids. We find that when the form of a confinement resembles the geometrical properties of the transition states, the rates of folding kinetics are most enhanced. This knowledge of shape selectivity in identifying optimal conditions for reactions will have a broad impact in nanotechnology and pharmaceutical sciences.
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