AI 中文总结
本研究通过计算机模拟3241种生物的核小体，结合静电计算和粗粒化模拟，揭示组蛋白进化驱动中尺度染色质行为的多样化。
AI 中文摘要
核小体是由称为组蛋白的蛋白质组成的结构，这些蛋白质结合并压缩DNA，驱动染色质聚合物的中尺度组织。尽管组蛋白在进化时间上已经多样化，但它们对染色质结构相应多样化的贡献尚不清楚。在此，我们挖掘蛋白质数据库中的组蛋白，并为跨越超过15亿年进化的3241种生物创建了计算机模拟核小体。通过结合静电计算和粗粒化分子动力学模拟，我们揭示了核小体单元广泛的生物物理多样化。最后，我们对一组进化上和生物物理上分化的核小体进行了粗粒化寡核小体模拟，证明了染色质整体相行为的显著差异。综合来看，我们的结果提出了一种范式，即组蛋白可能已经进化以促进特定类型的中尺度染色质行为。
英文摘要
Nucleosomes are structures made up of proteins called histones that bind and compact DNA, driving the mesoscale organization of the chromatin polymer. Although histone proteins have diversified over evolutionary time, their contributions to the corresponding diversification of chromatin structure are poorly understood. Here, we mine protein databases for histones and create \emph{in silico} nucleosomes for 3241 organisms spanning $>$1.5B years of evolution. Using a combination of electrostatic calculations and coarse-grained molecular dynamics simulations, we reveal extensive biophysical diversification of the nucleosome unit. Finally, we perform coarse-grained oligonucleosomal simulations on a subset of evolutionarily and biophysically divergent nucleosomes, demonstrating dramatic differences in bulk phase behavior of chromatin. Taken together, our results suggest a paradigm in which histones may have evolved to facilitate particular types of mesoscale chromatin behavior.
Commentsworking paper
