Kinetic Study of Transition Mutations from G–C to A–T Base Pairs in Watson–Crick DNA Base Pairs: Double Proton Transfers,The Journal of Physical Chemistry A

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Kinetic Study of Transition Mutations from G–C to A–T Base Pairs in Watson–Crick DNA Base Pairs: Double Proton Transfers
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2021-09-13 , DOI: 10.1021/acs.jpca.1c05604
Kei Odai ₁ , Keisho Umesaki ₁

Affiliation

According to the Löwdin model [ Rev. Mod. Phys. 1963, 35, 724−732], the Watson–Crick guanine–cytosine (G–C) base pair is tautomerized (G*–C*) with a small probability and then replication of G*–C* produces G*–thymine (T) and adenine (A)–C* base pairs. On the basis of this model and our previous work [ J. Phys. Chem. B 2020, 124, 1715−1722], we first calculated the intrinsic reaction coordinates from G*–T to G–T* using density functional theory and evaluated the probability of G*–T tautomerization to G–T* by double proton transfer (DPT) on the basis of the transition state theory. Similarly, we calculated the probability of A–C* tautomerization to A*–C by DPT. Then, according to these probabilities, we calculated the probability of transition mutations from G–C to A–T after 2 replications. The calculated probability was 1.31 × 10^–8, a value consistent with the mutation rate previously reported by Drake et al. [ Proc. Natl. Acad. Sci. U.S.A. 1991, 88, 7160−7164]. Our results suggest that DPT is one cause of the G–C → A–T transition. To investigate differences in the optical properties between G*–T and G–T* and between A–C* and A*–C, we also evaluated the infrared absorption spectra and Raman intensities for these base pairs.

中文翻译：

Watson-Crick DNA 碱基对中 G-C 到 A-T 碱基对过渡突变的动力学研究：双质子转移

根据 Löwdin 模型 [ Rev. Mod. 物理 1963 , 35 , 724−732]，Watson–Crick 鸟嘌呤–胞嘧啶 (G–C) 碱基对以小概率互变异构化 (G*–C*)，然后 G*–C* 的复制产生 G*–胸腺嘧啶(T) 和腺嘌呤 (A)–C* 碱基对。基于这个模型和我们以前的工作 [ J. Phys. 化学 B 2020 , 124, 1715−1722]，我们首先使用密度泛函理论计算了从 G*–T 到 G–T* 的内在反应坐标，并通过双质子转移 (DPT) 评估了 G*–T 互变异构化为 G–T* 的概率过渡态理论的基础。类似地，我们通过 DPT 计算了 A-C* 互变异构化为 A*-C 的概率。然后，根据这些概率，我们计算了 2 次重复后从 G-C 到 A-T 的过渡突变的概率。计算出的概率为 1.31 × 10 ^–8，该值与 Drake 等人先前报道的突变率一致。[过程。国家队阿卡德。科学。美国 1991 , 88, 7160−7164]。我们的结果表明 DPT 是 G-C → A-T 转变的原因之一。为了研究 G*–T 和 G–T* 之间以及 A–C* 和 A*–C 之间光学特性的差异，我们还评估了这些碱基对的红外吸收光谱和拉曼强度。

更新日期：2021-09-23

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