Department of Chemical Physics and Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China, Hefei, Anhui 230026, China.
J Chem Phys. 2020 May 29;152(20):204906. doi: 10.1063/5.0007570.
Configuration dynamics of flexible polymer chains is of ubiquitous importance in many biological processes. Here, we investigate a polymer chain immersed in a bath of size-changed active particles in two dimensional space using Langevin dynamics simulations. Particular attention is paid to how the radius of gyration R of the polymer chain depends on the size σ of active crowders. We find that R shows nontrivial non-monotonic dependence on σ: The chain first swells upon increasing σ, reaching a fully expanded state with maximum R, and then, R decreases until the chain collapses to a compact coil state if the crowder is large enough. Interestingly, the chain may oscillate between a collapse state and a stretched state at moderate crowder size. Analysis shows that it is the competition between two effects of active particles, one stretching the chain from inside due to persistence motion and the other compressing the chain from outside, that leads to the non-monotonic dependence. Besides, the diffusion of the polymer chain also shows nontrivial non-monotonic dependence on σ. Our results demonstrate the important interplay between particle activity and size associated with polymer configurations in active crowding environments.
柔性聚合物链的构象动力学在许多生物过程中都具有普遍的重要性。在这里,我们使用朗之万动力学模拟研究了二维空间中浸入尺寸变化的活性粒子浴中的聚合物链。特别关注聚合物链的回转半径 R 如何取决于活性聚集体的尺寸 σ。我们发现 R 表现出非单调的非单调依赖关系:当 σ 增加时,链首先膨胀,达到最大 R 的完全扩展状态,然后,如果聚集体足够大,R 减小直到链坍缩到紧凑的线圈状态。有趣的是,在中等聚集体尺寸下,链可能在坍缩状态和拉伸状态之间振荡。分析表明,导致这种非单调依赖关系的是活性粒子的两种效应之间的竞争,一种是由于持续运动从内部拉伸链,另一种是从外部压缩链。此外,聚合物链的扩散也表现出与活性拥挤环境中聚合物构象相关的非单调非单调依赖关系。我们的结果表明,粒子活性和尺寸之间的重要相互作用与活性拥挤环境中的聚合物构象有关。