高分子链在不对称粒子浴中穿孔行为的模拟研究

王艳; 王雯洁; 夏益祺; 李慧姝

doi:10.11777/j.issn1000-3304.2019.19107

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高分子链在不对称粒子浴中穿孔行为的模拟研究

研究论文 | 更新时间：2021-01-26

- 高分子链在不对称粒子浴中穿孔行为的模拟研究
- Computer Simulation of a Single Polymer Chain Translocating through a Pore in an Asymmetric Particle Bath
- 高分子学报 2019年50卷第12期页码：1331-1337
- 作者机构：
  
  1.南京大学物理学院　南京 210093
  2.苏州大学物理科学与技术学院软凝聚态物理及交叉研究中心　苏州 215006
- 作者简介：
  
  E-mail: hsli@suda.edu.cn
- 基金信息：
  
  中国博士后科学基金(基金号 2019M651935)资助项目()
- DOI：10.11777/j.issn1000-3304.2019.19107
  中图分类号：
- 纸质出版日期：2019-12，
  
  网络出版日期：2019-8-27，
  
  收稿日期：2019-5-22，
  
  修回日期：2019-7-4，
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王艳, 王雯洁, 夏益祺, 李慧姝. 高分子链在不对称粒子浴中穿孔行为的模拟研究[J]. 高分子学报, 2019,50(12):1331-1337.

Yan Wang, Wen-jie Wang, Yi-qi Xia, Hui-shu Li. Computer Simulation of a Single Polymer Chain Translocating through a Pore in an Asymmetric Particle Bath[J]. Acta Polymerica Sinica, 2019,50(12):1331-1337.
王艳, 王雯洁, 夏益祺, 李慧姝. 高分子链在不对称粒子浴中穿孔行为的模拟研究[J]. 高分子学报, 2019,50(12):1331-1337. DOI： 10.11777/j.issn1000-3304.2019.19107.

Yan Wang, Wen-jie Wang, Yi-qi Xia, Hui-shu Li. Computer Simulation of a Single Polymer Chain Translocating through a Pore in an Asymmetric Particle Bath[J]. Acta Polymerica Sinica, 2019,50(12):1331-1337. DOI： 10.11777/j.issn1000-3304.2019.19107.

摘要

采用分子动力学模拟方法研究高分子链在不对称粒子浴中的穿孔行为，重点分析高分子链的向左(活性粒子浴)穿孔概率和平均穿孔时间与粒子活性力之间的关系. 研究发现分子链进入活性粒子浴的概率随着活性粒子活性力的增大而迅速增加，并最终达到饱和(接近1)；而高分子链的平均穿孔时间会随着活性力的增大呈现先减小后增大的趋势. 这种穿孔时间变化的物理机制是：活性力的增大会导致分子链内应力增大，从而产生向左的拖拽力，但是当活性力增大到一定值后，活性粒子会贴边形成结晶态，抑制活性粒子的运动，增加分子链的穿孔时间. 此外，我们发现在小驱动力时，穿孔时间满足对数正态分布. 进一步探究了链长效应对高分子链穿孔行为的影响. 模拟结果表明：在小驱动力区间下，分子链越长，活性力越大，分子链中心点受向左的拖拽力越大，越容易左穿.

Abstract

Polymer translocation through a nanopore is of ubiquitous importance in many biological processes such as DNA and mRNA translocation through nuclear pores

protein transport across membrane channels. In real systems

polymer translocation process usually involves complex environments. One typical example is that there present different environments inside and outside the nanopore. It is interesting to study polymer translocation in an asymmetric environment. Here

Langevin dynamics simulation is performed to study polymer translocation through nanopore in an asymmetry bath of active particles and passive particles. The polymer is modeled by a bead-spring chain and the active particle is modeled by active Brownian particles with inherent orientation. We find that with the increase of the particle activity

the translocation probability of polymer chain toward active bath increases quickly

and finally reaches a saturation value. This may be because active particles exert a drag force on the polymer chain. Additionally

as the bath activity increases

the mean translocation time of polymer chain decreases fast and then increases slightly. The physical mechanism of the non-monotonic change is that the increase of the bath activity will induce the increase of tension in polymer chain

resulting in a drag force toward active region. However

when the bath activity is large enough

crystalline layers of active particles are formed near the boundary

which inhibits the motion of active particles and increases translocation time of the chain. Furthermore

it is found that the profile of translocation time at small active force can be fitted by log-normal distribution. Moreover

we also pay attention to the length effect of polymer chain on translocation mechanism at moderate active forces. The longer polymer chain and the higher activity of particles can lead to a larger value of drag force on the polymer chain. The results may provide an insight into the translocation behavior of polymer chain

and help understand the non-equilibrium processes in living organisms.

关键词

分子动力学方法高分子链活性粒子穿孔机理

Keywords

Langevin dynamicsPolymer chainActive particleTranslocation mechanism

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