Ab Initio Evaluation of the Substitution Effect of the Hydrogen Bond Energy of teh Watson-Crick Type Base Pair Between 1-Methyluracil and Substituted 9-Methyladenine Derivatives

Shun-ichi Kawahara; Tadafumi Uchimaru; Kazunari Taira; Mitsuo Sekine

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Ab Initio Evaluation of the Substitution Effect of the Hydrogen Bond Energy of teh Watson-Crick Type Base Pair Between 1-Methyluracil and Substituted 9-Methyladenine Derivatives

机译：从头开始评估Watson-Crick型碱基对在1-甲基尿嘧啶和取代的9-甲基腺嘌呤衍生物之间氢键能的替代作用

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The substitution effect on hydrogen bond energy of the Watson-Crick type base pair between uracil and chemically modified adenine derivatives was evaluated by ab initio molecular orbital theory .Predicted hydrogen bond energies were compared with experimental binding constants in some cases, and the calculated hydrogen bond energies correlated well with the experimental binding constants. Thus, ab initio calculation is an effective method to estimate the stability of the base pair between chemically modified nucleic acid bases. In contrast to the substitution effect in uracil on hydrogen bond energy, no remarkable trend was observed in the relation between the substituent in adenine derivatives and the hydrogen bond energies. The adenine derivatives, which have a nitro group on the 8-position or an amino group on the 2-position, can form the most stable hydrogen bonds with uracil.

机译：通过从头算分子轨道理论评估了尿嘧啶和化学修饰的腺嘌呤衍生物之间的沃森-克里克型碱基对对氢键能的取代作用。在某些情况下，将预测的氢键能与实验结合常数进行了比较，并计算出氢键能量与实验结合常数很好地相关。因此，从头计算是评估化学修饰的核酸碱基之间的碱基对的稳定性的有效方法。与尿嘧啶中的取代作用对氢键能相反，在腺嘌呤衍生物中的取代基与氢键能之间的关系没有观察到明显的趋势。在8位上具有硝基或在2位上具有氨基的腺嘌呤衍生物可以与尿嘧啶形成最稳定的氢键。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第15期|共5页
作者
Shun-ichi Kawahara; Tadafumi Uchimaru; Kazunari Taira; Mitsuo Sekine;
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中图分类物理化学（理论化学）、化学物理学;
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1. Ab Initio Evaluation of the Substitution Effect of the Hydrogen Bond Energy of teh Watson-Crick Type Base Pair Between 1-Methyluracil and Substituted 9-Methyladenine Derivatives [J] . Shun-ichi Kawahara, Tadafumi Uchimaru, Kazunari Taira, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第15期

机译：从头开始评估Watson-Crick型碱基对在1-甲基尿嘧啶和取代的9-甲基腺嘌呤衍生物之间氢键能的替代作用
2. An Ab Initio Study of the Hydrogen Bond Energy of Base Pairs Formed between Substituted 9-Methylguanine Derivatives and 1-Methylcytosine [J] . Shun-ichi Kawahara, Tadafumi Uchimaru, Kazunari Taira, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第13期

机译：从头算研究取代的9-甲基鸟嘌呤衍生物与1-甲基胞嘧啶之间形成的碱基对的氢键能
3. Basis set effect on hydrogen bond stabilization energy estimation of the Watson-Crick type nucleic acid base pairs using medium-size basis sets: single point MP2 evaluations at the HF optimized structures [J] . Kawahara Shun-ichi Physical chemistry chemical physics: PCCP . 2000,第13期

机译：基集对使用中等大小基集的Watson-Crick型核酸碱基对的氢键稳定能估计的影响：在HF优化结构上进行单点MP2评估
4. EFFECT OF RARE EARTH SUBSTITUTIONS FOR La ON THE HYDROGEN ABSORPTION OF La-BASED AB_5 ALLOYS [C] . C. O. Bounds, J. Patel, B. M. Ma TMS Annual Meeting . 1997

机译：稀土取代对LA对LA氢吸收的影响La为AB_5合金的影响
5. Non-synergistic hydrogen bonding in the Watson-Crick model nucleic acid base pairs adenine-thymine and guanine-cytosine. [D] . Harris, Benjamin Leo. 1995

机译：Watson-Crick模型核酸碱基对腺嘌呤-胸腺嘧啶和鸟嘌呤-胞嘧啶中的非协同氢键。
6. Experimental and theoretical studies of solvent effects on the hydrogen bonds in homoconjugated cations of substituted 4-halo (Cl Br) pyridine N-oxide derivatives [O] . Łukasz Gurzyński, Aniela Puszko, Mariusz Makowski, -1

机译：溶剂对取代的4-卤代（ClBr）吡啶N-氧化物衍生物的共轭阳离子中氢键影响的实验和理论研究
7. Importance of steric effect on the hydrogen bond strength of malondialdehyde and acetylacetone 3-substituted derivatives. Anab initio study [O] . G. Buemi, F. Zuccarello 1997

机译：空间作用对丙二醛和乙酰丙酮3取代衍生物的氢粘合强度的重要性。 Anab Initio研究

Ab Initio Evaluation of the Substitution Effect of the Hydrogen Bond Energy of teh Watson-Crick Type Base Pair Between 1-Methyluracil and Substituted 9-Methyladenine Derivatives

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