Institute of Biophysics, Academy of Sciences of the Czech Republic, Královopolská 135, 61265 Brno, Czech Republic.
J Phys Chem B. 2010 Dec 9;114(48):15723-41. doi: 10.1021/jp104361m. Epub 2010 Nov 4.
In this feature article, we provide a side-by-side introduction for two research fields: quantum chemical calculations of molecular interaction in nucleic acids and RNA structural bioinformatics. Our main aim is to demonstrate that these research areas, while largely separated in contemporary literature, have substantial potential to complement each other that could significantly contribute to our understanding of the exciting world of nucleic acids. We identify research questions amenable to the combined application of modern ab initio methods and bioinformatics analysis of experimental structures while also assessing the limitations of these approaches. The ultimate aim is to attain valuable physicochemical insights regarding the nature of the fundamental molecular interactions and how they shape RNA structures, dynamics, function, and evolution.
在这篇专题文章中，我们对两个研究领域进行了并列介绍：核酸中分子相互作用的量子化学计算和 RNA 结构生物信息学。我们的主要目的是证明这些研究领域虽然在当代文献中很大程度上是分开的，但它们有很大的互补潜力，可以极大地促进我们对令人兴奋的核酸世界的理解。我们确定了一些研究问题，这些问题可以通过结合使用现代从头计算方法和对实验结构的生物信息学分析来解决，同时也评估了这些方法的局限性。最终目的是获得关于基本分子相互作用的本质以及它们如何塑造 RNA 结构、动力学、功能和进化的有价值的物理化学见解。
