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首页> 外文期刊>Chemistry: A European journal >Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues
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Theoretical Studies on the Intermolecular Interactions of Potentially Primordial Base-Pair Analogues

机译：潜在的原始碱基对类似物的分子间相互作用的理论研究

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Recent experimental studies on the Watson–Crick type base pairing of triazine and aminopyrimidine derivatives suggest that acid/base properties of the constituent bases might be related to the duplex stabilities measured in solution. Herein we use high-level quantum chemical calculations and molecular dynamics simulations to evaluate the base pairing and stacking interactions of seven selected base pairs, which are common in that they are stabilized by two NH···O hydrogen bonds separated by one NH···N hydrogen bond. We show that neither the base pairing nor the base stacking interaction energies correlate with the reported pKa data of the bases and the melting points of the duplexes. This suggests that the experimentally observed correlation between the melting point data of the duplexes and the pKa values of the constituent bases is not rooted in the intrinsic base pairing and stacking properties. The physical chemistry origin of the observed experimental correlation thus remains unexplained and requires further investigations. In addition, since our calculations are carried out with extrapolation to the complete basis set of atomic orbitals and with inclusion of higher electron correlation effects, they provide reference data for stacking and base pairing energies of non-natural ases.
机译：最近对三嗪和氨基嘧啶衍生物的沃森-克里克型碱基配对进行的实验研究表明，组成碱基的酸/碱性质可能与溶液中测得的双链体稳定性有关。本文中，我们使用高级量子化学计算和分子动力学模拟来评估七个选定碱基对的碱基配对和堆积相互作用，其常见之处在于它们被两个NH···O氢键隔开，并被一个NH···隔开。 ·N氢键。我们表明，碱基配对和碱基堆积相互作用能均与碱基的pKa数据和双链体的熔点无关。这表明，实验观察到的双链体的熔点数据与组成碱基的pKa值之间的相关性并不基于固有的碱基配对和堆积特性。因此，所观察到的实验相关性的物理化学起源尚无法解释，需要进一步研究。另外，由于我们的计算是通过外推到原子轨道的完整基础集并包含更高的电子相关效应来进行的，因此它们为非天然砷的堆积和碱基配对能提供了参考数据。

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