RI-MP2 calculations with extended basis sets - a promising tool for study of H-bonded and stacked DNA base pairs
RI-MP2 calculations with extended basis sets - a promising tool for study of H-bonded and stacked DNA base pairs
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DOI：
10.1039/b105892b
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发表时间：
2001-01-01
影响因子：
3.3
通讯作者：
Hobza, P
中科院分区：
文献类型：
--
作者：
Jurecka, P;Nachtigall, P;Hobza, P
9-甲基腺嘌呤的相互作用能。 。 .1-甲基胸腺嘧啶氢键和9-甲基腺嘌呤。 。 。在 MP2 和同一性 MP2 (RI-MP2) 水平的分辨率下评估 9-甲基鸟嘌呤堆叠对。两种方法的相互作用能量几乎相同。 RI-MP2 方法比精确的 MP2 方法快大约一个数量级，因此，该方法非常适合研究具有生物学重要性的大型模型。研究了两个碱基对的基组依赖性，并且只有在至少使用非氢和氢原子上具有修改（扩散）极化函数的价态双zeta极化SVP基组时才能获得合理的相对能量特征。然而，只有至少应用 aug-SVP 基组，才能获得两个碱基对的可靠绝对稳定能量。首次使用 RI-MP2 方法和 aug-SVP 基组计算了 B-DNA 选定碱基对步骤的堆栈相互作用能量以及三体和四体能量项。
The interaction energies of 9-methyladenine . . .1-methylthymine H-bonded and 9-methyladenine . . . 9-methylguanine stacked pairs were evaluated at the MP2 and resolution of the identity MP2 (RI-MP2) levels. The interaction energies are almost identical for both methods. The RI-MP2 method is about one order of magnitude faster than the exact MP2 method and, therefore, this method is well suited for the study of large models of biological importance. The basis set dependence of both base pairs was studied and reasonable relative energy characteristics were obtained only if at least the valence double-zeta -polarisation SVP basis set with modified (diffuse) polarisation functions on non-hydrogen and hydrogen atoms was used. However, reliable absolute stabilisation energies of both base pairs were only obtained if at least the aug-SVP basis set is applied. Stack interaction energies and three- and four-body energy terms for selected base-pair steps of B-DNA were calculated for the first time using the RI-MP2 method and the aug-SVP basis set.