Department of Computer Science, Aalto University, P.O. Box 15400, FI-00076 Aalto, Finland.
Phys Rev E. 2017 Nov;96(5-1):052402. doi: 10.1103/PhysRevE.96.052402. Epub 2017 Nov 1.
While the dynamics of a fully flexible polymer ejecting a capsid through a nanopore has been extensively studied, the ejection dynamics of semiflexible polymers has not been properly characterized. Here we report results from simulations of ejection dynamics of semiflexible polymers ejecting from spherical capsids. Ejections start from strongly confined polymer conformations of constant initial monomer density. We find that, unlike for fully flexible polymers, for semiflexible polymers the force measured at the pore does not show a direct relation to the instantaneous ejection velocity. The cumulative waiting time t(s), that is, the time at which a monomer s exits the capsid the last time, shows a clear change when increasing the polymer rigidity κ. The major part of an ejecting polymer is driven out of the capsid by internal pressure. At the final stage the polymer escapes the capsid by diffusion. For the driven part there is a crossover from essentially exponential growth of t with s of the fully flexible polymers to a scale-invariant form. In addition, a clear dependence of t on polymer length N_{0} was found. These findings combined give the dependence t(s)∝N_{0}^{0.55}s^{1.33} for the strongly rigid polymers. This crossover in dynamics where κ acts as a control parameter is reminiscent of a phase transition. This analogy is further enhanced by our finding a perfect data collapse of t for polymers of different N_{0} and any constant κ.
虽然通过纳米孔完全柔性聚合物排出衣壳的动力学已经得到了广泛的研究,但半柔性聚合物的排出动力学尚未得到很好的描述。在这里,我们报告了从球形衣壳中排出的半柔性聚合物排出动力学的模拟结果。排出从单体初始密度恒定的强烈受限聚合物构象开始。我们发现,与完全柔性聚合物不同,对于半柔性聚合物,在孔处测量的力与瞬时排出速度之间没有直接关系。累积等待时间 t(s),即最后一次单体 s 离开衣壳的时间,随着聚合物刚性 κ 的增加而显示出明显的变化。排出的聚合物的大部分是由内部压力驱动出衣壳的。在最后阶段,聚合物通过扩散逃离衣壳。对于驱动部分,与完全柔性聚合物的 t 随 s 的指数增长相比,存在一个从本质上的交叉到标度不变的形式。此外,还发现 t 与聚合物长度 N_{0}之间存在明显的依赖性。这些发现结合起来给出了对于强刚性聚合物的 t(s)∝N_{0}^{0.55}s^{1.33}的依赖性。这种动力学中的交叉,其中 κ 作为控制参数,让人联想到相变。通过我们发现对于不同 N_{0}和任何常数 κ 的聚合物,t 的完美数据折叠,进一步增强了这种类比。