Rusková Renáta, Račko Dušan
Polymer Institute of the Slovak Academy of Sciences, Dúbravská cesta 9, 845 41 Bratislava, Slovakia.
Polymers (Basel). 2023 Oct 22;15(20):4185. doi: 10.3390/polym15204185.
We performed coarse-grained molecular dynamics simulations of DNA polymers pushed inside infinite open chiral and achiral channels. We investigated the behavior of the polymer metrics in terms of span, monomer distributions and changes of topological state of the polymer in the channels. We also compared the regime of pushing a polymer inside the infinite channel to the case of polymer compression in finite channels of knot factories investigated in earlier works. We observed that the compression in the open channels affects the polymer metrics to different extents in chiral and achiral channels. We also observed that the chiral channels give rise to the formation of equichiral knots with the same handedness as the handedness of the chiral channels.
我们对被推进无限开放手性和非手性通道内的DNA聚合物进行了粗粒度分子动力学模拟。我们从聚合物的跨度、单体分布以及聚合物在通道内拓扑状态的变化方面研究了聚合物指标的行为。我们还将在无限通道内推动聚合物的情况与早期工作中研究的在纽结工厂有限通道内聚合物压缩的情况进行了比较。我们观察到，开放通道中的压缩对手性和非手性通道中聚合物指标的影响程度不同。我们还观察到，手性通道会导致形成与手性通道手性相同的等手性纽结。
