论文标题
电子附着在摇摆基底对
Electron Attachment to Wobble Base Pairs
论文作者
论文摘要
我们已经使用方程运动耦合群集方法和扩展基集分析了低能电子对摇摆基底对的附着。存在将附加电子连接到基座对的门口机制，最初形成的偶极子结合的阴离子捕获了传入的电子。门口偶极子结合的阴离子状态随后导致形成价值结合状态，并通过将电子和核自由度混合而发生额外电子的转移。价度结合阴离子的形成与低黄嘌呤 - 胞嘧啶和低黄嘌呤 - 腺嘌呤碱基对中的质子转移有关，这是通过协同的电子蛋白传递过程发生的。在Wobble碱基对中偶极子结合到价结合的转变的计算速率常数要比在Watson-Crick鸟嘌呤 - 氰碱基对中观察到的速率常数要慢。
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs, where the initially formed dipole-bound anion captures the incoming electron. The doorway dipole-bound anionic state subsequently leads to the formation of a valence-bound state, and the transfer of extra electron occurs by mixing of electronic and nuclear degrees of freedom. The formation of the valence-bound anion is associated with proton transfer in hypoxanthine-cytosine and hypoxanthine-adenine base pairs, which happens through a concerted electron-proton transfer process. The calculated rate constant for the dipole-bound to valence-bound transition in wobble base pairs is slower than that observed in the Watson-Crick guanine-cytosine base pair.
