Herein, we provide new insights into the intermolecular interactions responsible for the intrinsic stability of the duplex structure of a large portion of human B-DNA by using advanced quantum mechanical methods. Our results indicate that (i) the effect of non-neighboring bases on the inter-strand interaction is negligibly small, (ii) London dispersion effects are essential for the stability of the duplex structure, (iii) the largest contribution to the stability of the duplex structure is the Watson–Crick base pairing – consistent with previous computational investigations, (iv) the effect of stacking between adjacent bases is relatively small but still essential for the duplex structure stability and (v) there are no cooperativity effects between intra-strand stacking and inter-strand base pairing interactions. These results are consistent with atomic force microscope measurements and provide the first theoretical validation of nearest neighbor approaches for predicting thermodynamic data of arbitrary DNA sequences.

中文翻译：

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揭示负责 DNA 双链体稳定性的分子间相互作用的复杂模式

在此，我们通过使用先进的量子力学方法，提供了对导致大部分人类 B-DNA 双链结构内在稳定性的分子间相互作用的新见解。我们的结果表明（i）非相邻碱基对链间相互作用的影响小到可以忽略不计，（ii）伦敦分散效应对双链结构的稳定性至关重要，（iii）对双链稳定性的最大贡献双链结构是 Watson-Crick 碱基配对——与之前的计算研究一致，（iv）相邻碱基之间堆叠的影响相对较小，但对于双链结构稳定性仍然必不可少，（v）内部之间没有协同效应链堆叠和链间碱基配对相互作用。