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粗粒化DNA:对称性、非局部弹性和持久长度。

Coarse Graining DNA: Symmetry, Nonlocal Elasticity, and Persistence Length.

作者信息

Gutiérrez Fosado Yair Augusto, Landuzzi Fabio, Sakaue Takahiro

机构信息

School of Physics and Astronomy, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh, EH9 3FD, United Kingdom.

Centro CMP3VdA, Istituto Italiano di Tecnologia, via Lavoratori Vittime del Col du Mont 28, 11100, Aosta, Italy.

出版信息

Phys Rev Lett. 2023 Feb 3;130(5):058402. doi: 10.1103/PhysRevLett.130.058402.

DOI:10.1103/PhysRevLett.130.058402
PMID:36800451
Abstract

While the behavior of double-stranded DNA at mesoscopic scales is fairly well understood, less is known about its relation to the rich mechanical properties in the base-pair scale, which is crucial, for instance, to understand DNA-protein interactions and the nucleosome diffusion mechanism. Here, by employing the rigid base-pair model, we connect its microscopic parameters to the persistence length. Combined with all-atom molecular dynamic simulations, our scheme identifies relevant couplings between different degrees of freedom at each coarse-graining step. This allows us to clarify how the scale dependence of the elastic moduli is determined in a systematic way encompassing the role of previously unnoticed off-site couplings between deformations with different parity.

摘要

虽然双链DNA在介观尺度下的行为已得到相当充分的理解,但对于其与碱基对尺度上丰富力学性质的关系却知之甚少,而这一点对于理解DNA与蛋白质的相互作用以及核小体扩散机制至关重要。在此,通过采用刚性碱基对模型,我们将其微观参数与持久长度联系起来。结合全原子分子动力学模拟,我们的方案在每个粗粒化步骤中识别不同自由度之间的相关耦合。这使我们能够阐明弹性模量的尺度依赖性是如何以一种系统的方式确定的,其中包括先前未被注意到的不同奇偶性变形之间的非局域耦合的作用。

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