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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Simulations of RNA base pairs in a nanodroplet reveal solvation-dependent stability
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Simulations of RNA base pairs in a nanodroplet reveal solvation-dependent stability

机译：纳米液滴中RNA碱基对的模拟揭示了溶剂化依赖性的稳定性

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摘要

We show that RNA base pairs have variable stability depending on their degree of solvation. This finding has far-reaching biological implications for nucleic acid structure in a partially solvated cellular environment such as inside RNA-protein complexes. Molecular dynamics simulations of partially solvated Watson-Crick RNA base pairs show that whereas water serves to destabilize a base pair by competing for and disrupting base-base hydrogen bonds, when sufficient water molecules are present, fewer hydrogen bonds are available to disrupt the base pairs and the destabilization effect is reduced. The result is that base pairs exist at a stability minimum when solvated in between 20 and 100 water molecules, the upper limit of which corresponds to the approximate number of water molecules contained in the first hydration shell.
机译：我们显示RNA碱基对具有可变的稳定性，具体取决于它们的溶剂化程度。这一发现对部分溶剂化的细胞环境（如RNA-蛋白质复合物内部）中的核酸结构具有深远的生物学意义。部分溶剂化的Watson-Crick RNA碱基对的分子动力学模拟显示，尽管水通过竞争和破坏碱基-氢键来破坏碱基对的稳定性，但是当存在足够的水分子时，更少的氢键可用于破坏碱基对。并且降低了去稳定作用。结果是，当在20至100个水分子中溶剂化时，碱基对的稳定性最低，其上限对应于第一个水化壳中所含水分子的大约数量。

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