Univ Bordeaux, CNRS, INSERM, ARNA, UMR 5320, U1212, IECB, F-33600 Bordeaux, France.
Univ Bordeaux, CNRS, INSERM, IECB, UMS 3033, F-33600 Pessac, France.
J Am Soc Mass Spectrom. 2020 Oct 7;31(10):2035-2043. doi: 10.1021/jasms.0c00060. Epub 2020 Sep 9.
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.
当从典型的天然 MS 溶液条件下进行电喷雾时，RNA 发夹和 kissing 复合物会获得电荷状态，使其在气相中比其在溶液中的初始结构更加紧凑。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 分布与实验结果不完全匹配。我们建议在未来应该使用更高水平的计算方法。
