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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effects of Hydration on the Proton Transfer Mechanism in the Adenine-Thymine Base Pair
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Effects of Hydration on the Proton Transfer Mechanism in the Adenine-Thymine Base Pair

机译：水合对腺嘌呤-胸腺嘧啶碱基对质子转移机理的影响

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摘要

We report the first density functional study of water catalytic effect in the double proton transfer (DPI) taking place in the adenine-thymine (AT) base pair. To gain more insight regarding the accuracy of several theoretical methods, the ability of various functionals and models for describing the geometry o his system has first been checked. According to our results, BP86/6-311++G(d,p) is the best option for describing the solvation effects in AT when applied to a two-water-molecule-featuring model. The two possible mechanisms for DPT in solution are explored: in the first one, water molecules only remain passive elements, whereas in the second one they are directly included in the reaction path. For the noncatalyzed mechanism, the stable structures constitute the canonical form of the base pair and the first proton transfer product. Nevertheless, by involving the two water molecules in the reaction, we found three stable species: canonical base pair, first proton transfer product, and double proton transfer product. Although the thermodynamic analysis confirms that AT does not contribute to spontaneous mutation through proton transfer catalyzed by surrounding water, our results suggest that microhydration may play a crucial role for DPT reaction in others DNA or RNA basis pair.
机译：我们报道了在腺嘌呤胸腺嘧啶（AT）碱基对中发生的双质子转移（DPI）中水催化作用的第一项密度泛函研究。为了获得更多关于几种理论方法的准确性的见解，首先检查了各种功能和模型描述其系统几何形状的能力。根据我们的结果，当将BP86 / 6-311 ++ G（d，p）应用于描述两个水分子特征的模型时，是描述AT中溶剂化作用的最佳选择。探索了溶液中DPT的两种可能机理：在第一种中，水分子仅保留为被动元素，而在第二种中，水分子直接包含在反应路径中。对于非催化机理，稳定结构构成碱基对和第一质子转移产物的规范形式。尽管如此，通过使两个水分子参与反应，我们发现了三个稳定的物种：规范碱基对，第一质子转移产物和双质子转移产物。尽管热力学分析证实AT不会通过周围水催化的质子转移促进自发突变，但我们的结果表明微水合可能在其他DNA或RNA基础对中对DPT反应起关键作用。

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