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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Analysis of the Interactions between Nucleic Acid Bases: Hydrogen-Bonded Base Pairs
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An Analysis of the Interactions between Nucleic Acid Bases: Hydrogen-Bonded Base Pairs

机译:核酸碱基之间的相互作用的分析:氢键碱基对

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摘要

Thirty-two nucleic acid hydrogen-bonded base pairs have been examined using second-order Moller-Plesset perturbation theory (MP2) and the 6-31G~*(0.25) and modified aug-cc-pVDZ basis sets. Complexes of C-s symmetry have been constructed from rigid monomers which allowed us to use a compact parametrication of their geometry based on the centre of mass separation and Euler angles. The dependence of the interaction energy and its components on small geometrical modifications around the minima have been examined. The electrostatic and the exchange energies have been found to be the most important components of the overall interaction energy, although the dispersion and the induction energies also play important roles. The exchange energy, while typically not the largest in magnitude at the minima, is the most anisotropic component for rotations of the monomers in the plane of the complex. The analysis of the electron-correlated components reveals that the effect of the attractive dispersion energy is to a large degree canceled out by the repulsive correlation correction to the exchange energy.
机译:使用二阶Moller-Plesset微扰理论(MP2)和6-31G〜*(0.25)和改良的aug-cc-pVDZ基础集检查了32个核酸氢键碱基对。 C-s对称性的复合物是由刚性单体构成的,这使我们能够基于质分离中心和欧拉角使用紧凑的几何参数。已经研究了相互作用能及其成分对极小值附近小的几何修改的依赖性。尽管分散能和感应能也起着重要作用,但已经发现静电和交换能是整个相互作用能的最重要组成部分。交换能量虽然通常不是最小值的最大值,但它是单体在配合物平面内旋转的最各向异性的组分。对电子相关成分的分析表明,通过对交换能量的排斥相关校正,有吸引力的分散能的影响在很大程度上被抵消了。

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