论文标题

均聚物DNA序列中的气泡松弛动力学

Bubble relaxation dynamics in homopolymer DNA sequences

论文作者

Hillebrand, Malcolm, Kalosakas, George, Bishop, Alan R, Skokos, Charalampos

论文摘要

了解DNA中大气泡的固有时间尺度对于对其物理化学特征的彻底理解以及它们在螺旋开放和生物学功能中的潜在作用至关重要。在这项工作中,我们采用DNA的粗粒佩拉德·贝贝 - 戴索(Peyrard-Bishop-Dauxois)模型来研究均聚物DNA中大气泡的弛豫动力学,使用最高至微秒时间尺度的模拟。通过研究插入热的DNA分子中相对较大的气泡的能量自相关功能,我们从腺嘌呤 - 胸腺胺(AT)和鸟嘌呤 - 酪氨酸(GC)均聚物的平衡过程中提取特征放松时间。通过广泛的统计数据及其放松的适当配件研究了不同振幅和宽度的气泡。特征放松时间随着气泡的高度和宽度而增加。我们表明,在模型中,放松时间是GC序列中的两个数量级,而不是在序列中。总体而言,我们的结果证实,大气泡会对分子的动力学产生持久影响,在0.4-200NS之间,具体取决于均聚物类型和气泡形状,因此明显影响了分子的长期演变。

Understanding the inherent timescales of large bubbles in DNA is critical to a thorough comprehension of its physicochemical characteristics, as well as their potential role on helix opening and biological function. In this work we employ the coarse-grained Peyrard-Bishop-Dauxois model of DNA to study relaxation dynamics of large bubbles in homopolymer DNA, using simulations up to the microsecond time scale. By studying energy autocorrelation functions of relatively large bubbles inserted into thermalised DNA molecules, we extract characteristic relaxation times from the equilibration process for both adenine-thymine (AT) and guanine-cytosine (GC) homopolymers. Bubbles of different amplitudes and widths are investigated through extensive statistics and appropriate fittings of their relaxation. Characteristic relaxation times increase with bubble height and width. We show that, within the model, relaxation times are two orders of magnitude longer in GC sequences than in AT sequences. Overall, our results confirm that large bubbles leave a lasting impact on the molecule's dynamics, for times between 0.4-200ns depending on the homopolymer type and bubble shape, thus clearly affecting long-time evolutions of the molecule.

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