聚合物在球形约束二元半柔性环聚合物混合物中的粘附运动

Xiaolin Zhou, Wan Wei
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引用次数: 0

摘要

基于粗粒模型,我们使用分子动力学方法计算和模拟了一个半柔性长环-半柔性短环混合聚合物系统,该系统被限制在一个硬球中。我们系统地研究了长环链的分布和运动特性。结果表明,当短环足够短(Lshort<20)时,长环(Llong=50)从共混体系中分离出来,然后靠着内壁分布。随着短环长度的增加(Lshort≥20),长环不能再与共混体系分离。此外,我们发现长环在硬球的内表面上表现出粘附行走行为的随机方向。长环的速度随着短环长度Lshort的增加而减小。特别是当Lshort≥20时,系统不发生相分离,长环的速度随着分布在受限体积内的长环而急剧下降。这与内壁层比受限制系统的内部体积移动得更快有关。我们的模拟结果可以帮助我们了解生物系统中大分子在受限系统中的分布,包括环状DNA分子的受限染色体分配分布和堆积结构。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Adherent Moving of Polymers in Spherical Confined Binary Semiflexible Ring Polymer Mixtures
Based on the coarse-grained model, we used molecular dynamics methods to calculate and simulate a semiflexible long ring–semiflexible short ring blended polymer system confined in a hard sphere. We systematically studied the distribution and motion characteristics of the long ring chain. The results show that when the short ring is short enough (Lshort < 20), the long ring (Llong = 50) is separated from the blend system and then distributed against the inner wall. As the length of the short ring increases (Lshort ≥ 20), the long ring can no longer be separated from the blending system. Moreover, we found that the long ring demonstrates a random direction of adherent walking behavior on the inner surface of the hard sphere. The velocity of the long ring decreases with the increase in the short ring length Lshort. Specifically for Lshort ≥ 20, the system does not undergo phase separation and the speed of the long ring decreases sharply along with the long ring distributed inside the confined bulk. This is related to the inner wall layer moving faster than the inside bulk of the restricted system. Our simulation results can help us to understand the distribution of macromolecules in biological systems in confined systems, including the restricted chromosome partitioning distribution and packing structure of circular DNA molecules.
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