When electrosprayed from typical native MS solution conditions, RNA hairpins and kissing complexes acquire charge states at which they get significantly more compact in the gas phase than their initial structure in solution. Here, we also show the limits of using force field molecular dynamics to interpret the structures of nucleic acid complexes in the gas phase, as the predicted CCS distributions do not fully match the experimental ones. We suggest that higher level calculation levels should be used in the future.

中文翻译：

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天然电喷雾质谱法中 RNA 发夹及其接吻复合物的压实。

当从典型的天然 MS 溶液条件进行电喷雾时，RNA 发夹和接吻复合物获得电荷状态，在这种状态下，它们在气相中比它们在溶液中的初始结构明显更加紧凑。在这里，我们还展示了使用力场分子动力学来解释气相中核酸复合物结构的局限性，因为预测的 CCS 分布与实验分布不完全匹配。我们建议以后应该使用更高级别的计算级别。