To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

被引：91

作者：

Gu, Jiande ^{[1
,2
,3
]}

Wang, Jing ^{[1
]}

Leszczynski, Jerzy ^{[1
]}

Xie, Yaoming ^{[3
]}

Schaefer, Henry F., III ^{[3
]}

机构：

[1] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA

[2] CAS Shanghai, Shanghai Inst Biol Sci, Design & Discovery Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China

[3] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 459卷 / 1-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2008.05.049

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The newly developed density functional M06-2x was used to predict the structures and stacking interactions of the nucleic acid base dimers of uracil and thymine. This study demonstrates that the M06-2x functional is able to predict stacked structures for the uracil and thymine dimers that are in good agreement with MP2 theory. From the reliable CCSD(T) results, the stacking energies estimated by the DFT M06-2x approach (- 9.2 kcal/mol for U: U and -10.8 kcal/mol for T: T) appear consistently better than those evaluated by the MP2 method. The DFT M06-2x functional with the DZP++ basis set appears to provide reliable and reasonable descriptions for the stacked nuclei acid bases. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：164 / 166

页数：3

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