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From Flexible to Stiff: Systematic Analysis of Structural Phases for Single Semiflexible Polymers

机译:从柔性到刚性:单半柔性聚合物结构相的系统分析

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摘要

Inspired by recent studies revealing unexpected pliability of semiflexible biomolecules like RNA and DNA, we systematically investigate the range of structural phases by means of a simple generic polymer model. Using a two-dimensional variant of Wang-Landau sampling to explore the conformational space in energy and stiffness within a single simulation, we identify the entire diversity of structures existing from the well-studied limit of flexible polymers to that of wormlike chains. We also discuss, in detail, the influence of finite-size effects in the formation of crystalline structures that are virtually inaccessible via conventional computational approaches.
机译:受近期研究的启发,该研究揭示了半柔性生物分子(如RNA和DNA)出乎意料的柔韧性,我们通过简单的通用聚合物模型系统地研究了结构相的范围。使用Wang-Landau采样的二维变体在一次模拟中探索能量和刚度的构象空间,我们确定了结构的全部多样性,这些结构是从经过充分研究的柔性聚合物到蠕虫链的极限。我们还将详细讨论有限尺寸效应对晶体结构形成的影响,而这种结构实际上是无法通过常规计算方法获得的。

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