Ribonucleic acids (RNAs) are key to the central dogma of molecular biology. While Raman spectroscopy holds great potential for studying RNA conformational dynamics, current computational Raman prediction and assignment methods are limited in terms of system size and inclusion of conformational exchange. Here, a framework is presented that predicts Raman spectra using mixtures of sub-spectra corresponding to major conformers calculated using classical and ab initio molecular dynamics. Experimental optimization allowed purines and pyrimidines to be characterized as predominantly syn and anti, respectively, and ribose into exchange between equivalent south and north populations. These measurements are in excellent agreement with Raman spectroscopy of ribonucleosides, and previous experimental and computational results. This framework provides a measure of ribonucleoside solution populations and conformational exchange in RNA subunits. It complements other experimental techniques and could be extended to other molecules, such as proteins and carbohydrates, enabling biological insights and providing a new analytical tool.

核糖核酸 (RNA) 是分子生物学中心法则的关键。虽然拉曼光谱在研究 RNA 构象动力学方面具有巨大潜力，但目前的计算拉曼预测和分配方法在系统大小和包含构象交换方面受到限制。在这里，提出了一个框架，该框架使用与使用经典和从头算分子动力学计算的主要构象异构体相对应的子光谱混合物来预测拉曼光谱。实验优化允许嘌呤和嘧啶被表征为主要是顺式和反式, 和核糖在等效的南方和北方人口之间进行交换。这些测量结果与核糖核苷的拉曼光谱以及之前的实验和计算结果非常吻合。该框架提供了核糖核苷溶液种群和 RNA 亚基构象交换的量度。它补充了其他实验技术，并可以扩展到其他分子，例如蛋白质和碳水化合物，从而实现生物学见解并提供新的分析工具。