3.9 Article

Geometric Predictors of Knotted and Linked Arcs

期刊

ACS POLYMERS AU
卷 2, 期 5, 页码 341-350

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acspolymersau.2c00021

关键词

Polymers; Entanglements; Topology; Knots; Links; Writhe

资金

  1. Royal Society
  2. European Research Council (ERC) under the European Union [947918]
  3. European Research Council (ERC) [947918] Funding Source: European Research Council (ERC)

向作者/读者索取更多资源

Inspired by proteins, researchers find that local geometric features can predict knots and entanglements in polymers. Segments with maximum local density or writhe correlate up to 90% of the time with the shortest knotted and linked arcs. Nonlocal 3D writhe is the best geometric readout of the knot location.
Inspired by how certain proteins sense knots and entanglements in DNA molecules, here, we ask if local geometric features that may be used as a readout of the underlying topology of generic polymers exist. We perform molecular simulations of knotted and linked semiflexible polymers and study four geometric measures to predict topological entanglements: local curvature, local density, local 1D writhe, and nonlocal 3D writhe. We discover that local curvature is a poor predictor of entanglements. In contrast, segments with maximum local density or writhe correlate as much as 90% of the time with the shortest knotted and linked arcs. We find that this accuracy is preserved across different knot types and also under significant spherical confinement, which is known to delocalize essential crossings in knotted polymers. We further discover that nonlocal 3D writhe is the best geometric readout of the knot location. Finally, we discuss how these geometric features may be used to computationally analyze entanglements in generic polymer melts and gels.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

3.9
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据