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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：糖磷酸盐骨干对B-DNA螺旋形成中堆叠相互作用的影响

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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：使用密度官能化理论方法和色散校正密度官能团（分散校正密度函数Blyp-已经研究了糖 - 磷酸骨骨骨架对腺嘌呤碱基 - 束二聚体（A ... T）（2）的堆叠相互作用对 D3和Triplezeta质量基础设置DEF2-TZVP。 在没有糖磷酸盐骨架的情况下，获得几种堆叠的叠加剂，其稳定能量值（-20至-25kcal / mol）小差异。 然而，糖磷酸骨架的存在限制了两个A ... T单元的运动，但堆叠相互作用仍然很大（-19.4千卡/摩尔）。 尽管骨架施加的约束，但发现二聚体（a ... t）（2）仍然保持其有利的几何形状。 发现钠离子对几何形状的影响和相互作用能量可忽略不计。

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