Institute of Computing Science, Poznan University of Technology, 60-965 Poznan, Poland.
Nucleic Acids Res. 2013 Jul;41(12):5978-90. doi: 10.1093/nar/gkt318. Epub 2013 Apr 25.
The continuously increasing amount of RNA sequence and experimentally determined 3D structure data drives the development of computational methods supporting exploration of these data. Contemporary functional analysis of RNA molecules, such as ribozymes or riboswitches, covers various issues, among which tertiary structure modeling becomes more and more important. A growing number of tools to model and predict RNA structure calls for an evaluation of these tools and the quality of outcomes their produce. Thus, the development of reliable methods designed to meet this need is relevant in the context of RNA tertiary structure analysis and can highly influence the quality and usefulness of RNA tertiary structure prediction in the nearest future. Here, we present RNAlyzer-a computational method for comparison of RNA 3D models with the reference structure and for discrimination between the correct and incorrect models. Our approach is based on the idea of local neighborhood, defined as a set of atoms included in the sphere centered around a user-defined atom. A unique feature of the RNAlyzer is the simultaneous visualization of the model-reference structure distance at different levels of detail, from the individual residues to the entire molecules.
不断增加的 RNA 序列和经过实验确定的 3D 结构数据推动了计算方法的发展,这些方法支持对这些数据的探索。当代 RNA 分子的功能分析,如核酶或核糖开关,涵盖了各种问题,其中三级结构建模变得越来越重要。越来越多的工具可用于建模和预测 RNA 结构,因此需要对这些工具及其产生的结果的质量进行评估。因此,开发旨在满足这一需求的可靠方法在 RNA 三级结构分析方面具有重要意义,并可能在不久的将来极大地影响 RNA 三级结构预测的质量和实用性。在这里,我们介绍了 RNAlyzer,这是一种用于比较 RNA 3D 模型与参考结构并区分正确和错误模型的计算方法。我们的方法基于局部邻域的概念,该概念定义为包含在以用户定义的原子为中心的球体中的一组原子。RNAlyzer 的一个独特特征是可以同时以不同的细节级别可视化模型-参考结构的距离,从单个残基到整个分子。