利用分子动力学（MD）和运动去耦核磁共振残余偶极耦合（NMR RDCs）构建原子分辨率的RNA结构集合。
Constructing atomic-resolution RNA structural ensembles using MD and motionally decoupled NMR RDCs.
作者信息
Stelzer Andrew C, Frank Aaron T, Bailor Maximillian H, Andricioaei Ioan, Al-Hashimi Hashim M
机构信息
Department of Chemistry and Biophysics, The University of Michigan, Ann Arbor, MI 48109, USA.
出版信息
Methods. 2009 Oct;49(2):167-73. doi: 10.1016/j.ymeth.2009.08.006. Epub 2009 Aug 21.
Abstract
A broad structural landscape often needs to be characterized in order to fully understand how regulatory RNAs perform their biological functions at the atomic level. We present a protocol for visualizing thermally accessible RNA conformations at atomic-resolution and with timescales extending up to milliseconds. The protocol combines molecular dynamics (MD) simulations with experimental residual dipolar couplings (RDCs) measured in partially aligned (13)C/(15)N isotopically enriched elongated RNA samples. The structural ensembles generated in this manner provide insights into RNA dynamics and its role in functionally important transitions.
摘要
为了全面理解调控RNA如何在原子水平上发挥其生物学功能，通常需要对广泛的结构格局进行表征。我们提出了一种在原子分辨率下可视化热可及RNA构象的方法，其时间尺度可延长至毫秒。该方法将分子动力学（MD）模拟与在部分排列的（13）C/（15）N同位素富集的细长RNA样品中测量的实验残余偶极耦合（RDC）相结合。以这种方式生成的结构集合为RNA动力学及其在功能重要转变中的作用提供了见解。
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