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The dynamics of nucleosome systems and the posttranslational modification effects: Applications of molecular dynamics simulation in structural biology.

机译:核小体系统动力学和翻译后修饰效应:分子动力学模拟在结构生物学中的应用。

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摘要

The functions of biomolecules are associated with specific structures. Experimental methods can be used to determine native structures, but can hardly provide high-resolution dynamic information of the molecules, due to the limitation of current technologies. To fill the gap, computational methods, particularly Molecular Dynamics simulations, are applied to study the dynamics of molecules based on their static structures. In this thesis, nucleosome systems were used as examples to demonstrate potential applications of molecular dynamics simulation methods in structural biology.;Nucleosomes are the basic building blocks of chromatins. The histone tails in nucleosomes are important for the control of gene expression and chromatin structures, because the tails are under diverse posttranslational modifications that affect the tail functions. To study the functions of histone tails and posttranslational modification effects, a series of computational modeling and simulations were performed. Based on the simulation results, several control mechanisms of chromatin structure and gene expressions were proposed. Those hypotheses can be very useful for designing experiments to further study the roles of histone tails in nucleosome dynamics and packing.
机译:生物分子的功能与特定结构有关。实验方法可用于确定天然结构,但由于当前技术的限制,几乎无法提供分子的高分辨率动态信息。为了填补这一空白,应用了计算方法,尤其是分子动力学模拟,以基于分子的静态结构研究分子的动力学。本文以核小体系统为例,说明分子动力学模拟方法在结构生物学中的潜在应用。核小体是染色质的基本组成部分。核小体中的组蛋白尾部对于控制基因表达和染色质结构很重要,因为这些尾部处于影响尾部功能的多种翻译后修饰中。为了研究组蛋白尾巴的功能和翻译后修饰效果,进行了一系列计算建模和模拟。根据仿真结果,提出了几种染色质结构和基因表达调控机制。这些假设对于设计实验以进一步研究组蛋白尾巴在核小体动力学和堆积中的作用非常有用。

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