Density functional study of adenine tetrads with N6-H6 center dot center dot center dot N3 hydrogen bonds

Meyer M; Suhnel J

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Density functional study of adenine tetrads with N6-H6 center dot center dot center dot N3 hydrogen bonds

机译：具有N6-H6中心点中心点中心点N3氢键的腺嘌呤四元体的密度泛函研究

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The structure and energy of A-tetrads with N6-H6 center dot center dot center dot N3 H-bonds was studied using B3LYP and BH&H density functional theory. The planar A-tetrad with C-4h, symmetry is more stable than the nonplanar structures at C-4 and S-4 symmetry. This structure corresponds to a local energy minimum. The energies of the structures with N6-H6 center dot center dot center dot N1 and N6-H6 center dot center dot center dot N7 H-bonds studied previously are of similar magnitude. Structures of A-tetrad complexes with sodium and potassium were most stable at S-4 symmetry, and similarly, sandwich complexes consisting of two tetrads and a single cation were most stable at S-8 symmetry. Relative energies of sandwich complexes with different symmetries obtained with the B3LYP and BH&H methods were quite different. BH&H overestimates the interaction energies between hydrogen-bonded neighbor bases relative to B3LYP.

机译：利用B3LYP和BH＆H密度泛函理论研究了具有N6-H6中心点中心点中心点N3个氢键的A-四联体的结构和能量。具有C-4h对称性的平面A-tetrad比具有C-4和S-4对称性的非平面结构更稳定。该结构对应于局部能量最小值。先前研究的具有N6-H6中心点中心点中心点N1和N6-H6中心点中心点中心点N7 H键的结构的能量具有相似的大小。带有钠和钾的A-tetrad配合物的结构在S-4对称性下最稳定，类似地，由两个tetrads和一个阳离子组成的三明治配合物在S-8对称性下最稳定。用B3LYP和BH＆H方法获得的具有不同对称性的夹心复合物的相对能量差异很大。 BH＆H相对于B3LYP高估了氢键相邻碱基之间的相互作用能。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第18期|共6页
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Meyer M; Suhnel J;
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MOLECULAR-DYNAMICS SIMULATIONS; CYTOSINE-BASE TETRADS; METAL-IONS; AB-INITIO; STACKING INTERACTIONS; CRYSTAL-STRUCTURE; GUANINE-CYTOSINE; THYMINE-BASE; DNA BASES; COMPLEXES;

机译：分子动力学模拟;基于胞嘧啶的四元体;金属离子;AB-INITI;相互作用;晶体结构;鸟嘌呤-胞嘧啶;胸腺嘧啶;DNA碱基;复合物;

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Density functional study of adenine tetrads with N6-H6 center dot center dot center dot N3 hydrogen bonds

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