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首页> 外文期刊>Current Science: A Fortnightly Journal of Research >The influence of sugar-phosphate backbone on the stacking interaction in B-DNA helix formation
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The influence of sugar-phosphate backbone on the stacking interaction in B-DNA helix formation

机译：糖-磷酸主链对B-DNA螺旋形成中堆积相互作用的影响

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摘要

The influence of sugar-phosphate backbone on the stacking interaction in the adenine...thymine base-pair dimer (A...T)(2) has been studied using the density functional theoretic method and the dispersion-corrected density functional BLYP-D3 and the triplezeta quality basis set def2-TZVP. In the absence of the sugar-phosphate backbone, several stacked conformers were obtained with a small difference in their stabilization energy values (-20 to -25 kcal/mol). However, the presence of the sugar-phosphate backbone limits the movement of the two A...T units, and yet the stacking interaction remains significant (-19.4 kcal/mol). Despite the constraints imposed by the backbone, the dimer (A...T)(2) is found to retain its favourable geometry. The influence of sodium ions on the geometry and the interaction energy is found to be negligible.
机译：使用密度泛函理论方法和色散校正的密度泛函BLYP-研究了糖-磷酸骨架对腺嘌呤...胸腺嘧啶碱基对二聚体（A ... T）（2）中的堆积相互作用的影响。 D3和Triplezeta质量基准设置为def2-TZVP。在不存在糖-磷酸盐主链的情况下，获得了几个堆叠的构象异构体，它们的稳定能值（-20至-25 kcal / mol）差异很小。但是，糖-磷酸主链的存在限制了两个A ... T单元的移动，但是堆积相互作用仍然很明显（-19.4 kcal / mol）。尽管主链施加了约束，但发现二聚体（A ... T）（2）保留了其有利的几何形状。发现钠离子对几何形状和相互作用能的影响可以忽略。

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