论文标题
杂聚合物中构型复杂性对线圈环相变的影响
The effect of configurational complexity in heteropolymers on the coil-globule phase-transition
论文作者
论文摘要
此处研究了异质聚合物链的线圈环形跃迁。通过广泛的分子动力学模拟，我们表明过渡与链的复杂性直接相关，这取决于环境中定义的化学物种数量以及沿聚合物的结合位点的位置。另外，当物种数量增加时，我们发现结合位点的分布在触发过渡方面起着重要作用，超出了聚合物模型的标准控制参数，即粘合剂浓度和结合亲和力。总体而言，我们的结果表明，通过增加系统复杂性新的组织层出现，从而可以对聚合物热力学状态进行更结构的控制。这可以可能应用于染色质结构的研究，因为这种聚合物模型已广泛用于了解基因组折叠的分子机制。
The coil-globule transition of hetero-polymer chains is studied here. By means of extensive Molecular Dynamics simulations, we show that the transition is directly linked to the complexity of the chain, which depends on the number of chemical species defined in the environment and the location of the binding sites along the polymer. In addition, when the number of species increases, we find that the distribution of binding sites plays an important role in triggering the transition, beyond the standard control parameters of the polymer model, i.e. binders concentration and binding affinity. Overall, our results show that by increasing the system complexity new organizational layers emerge, thus allowing a more structured control on the polymer thermodynamic state. This can be potentially applied to the study of chromatin architecture, as such polymer models have been broadly used to understand the molecular mechanisms of genome folding.
