Statistical Method for A-RNA and B-DNA

IF 1.5 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY
Marco Zoli
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引用次数: 0

Abstract

Nucleic acids have been regarded as stiff polymers with long-range flexibility and generally modeled using elastic rod models of polymer physics. Notwithstanding, investigations carried out over the past few years on single fragments of order \(\sim 100\) base pairs have revealed remarkable flexibility properties at short scales and called for theoretical approaches that emphasize the role of the bending fluctuations at single sites along the molecule stack. Here, we review a three-dimensional mesoscopic Hamiltonian model which assumes a discrete representation of the double-stranded (ds) molecules at the level of the nucleotides. The model captures the fundamental local interactions between adjacent sugar-phosphate groups and the pairwise interactions between complementary base pair mates. A statistical method based on the path integral formalism sets the ensemble of the base pair breathing fluctuations which are included in the partition function and permits to derive the thermodynamics and the elastic response of single molecules to external forces. We apply the model to the computation of the twist-stretch relations for fragments of ds-DNA and ds-RNA, showing that the obtained opposite pattern (DNA overtwists whereas RNA untwists versus force) follows from the different structural features of the two helices. Moreover, we focus on the DNA stretching due to the confinement in nano-pores and, finally, on the computation of the cyclization probability of open ends molecules of \(\sim 100\) base pairs under physiological conditions. The mesoscopic model shows a distinct advantage over the elastic rod model in estimating the molecule bendability at short-length scale.

A-RNA和B-DNA的统计方法
核酸被认为是一种具有长时间柔韧性的刚性聚合物,通常使用聚合物物理的弹性棒模型来建模。尽管如此,过去几年对\(\sim 100\)碱基对单片段进行的研究已经揭示了在短尺度上显著的柔韧性特性,并要求采用理论方法来强调沿分子层的单个位点的弯曲波动的作用。在这里,我们回顾了一个三维介观哈密顿模型,该模型假设双链分子在核苷酸水平上的离散表示。该模型捕获了相邻糖-磷酸基团之间的基本局部相互作用和互补碱基对之间的成对相互作用。一种基于路径积分形式的统计方法确定了配分函数中包含的碱基对呼吸波动的集合,从而可以推导出单分子对外力的热力学和弹性响应。我们将该模型应用于ds-DNA和ds-RNA片段的扭曲-拉伸关系的计算,结果表明,从两个螺旋的不同结构特征中获得相反的模式(DNA过度扭曲,而RNA随力展开)。此外,我们重点研究了由于纳米孔的限制而导致的DNA拉伸,最后计算了生理条件下\(\sim 100\)碱基对开放端分子的环化概率。在估计分子在短长度尺度上的可弯曲性方面,介观模型比弹性棒模型具有明显的优势。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Brazilian Journal of Physics
Brazilian Journal of Physics 物理-物理:综合
CiteScore
2.50
自引率
6.20%
发文量
189
审稿时长
6.0 months
期刊介绍: The Brazilian Journal of Physics is a peer-reviewed international journal published by the Brazilian Physical Society (SBF). The journal publishes new and original research results from all areas of physics, obtained in Brazil and from anywhere else in the world. Contents include theoretical, practical and experimental papers as well as high-quality review papers. Submissions should follow the generally accepted structure for journal articles with basic elements: title, abstract, introduction, results, conclusions, and references.
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