Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

被引：0
|
作者：
Célia Fonseca Guerra
Tushar van der Wijst
Jordi Poater
Marcel Swart
F. Matthias Bickelhaupt
机构：
[1] Scheikundig Laboratorium der Vrije Universiteit,Department of Theoretical Chemistry, Amsterdam Center for Multiscale Modeling
[2] Technische Universität Dortmund,Fakultät Chemie
[3] Universitat de Girona,Departament de Química, Institut de Química Computacional
[4] Catalan Institution for Research and Advanced Studies (ICREA),undefined
来源：
Theoretical Chemistry Accounts | 2010年 / 125卷
关键词：
Density functional calculations; Dispersion; DNA quartets; Hydrogen bonding; π-Stacking;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We have investigated the performance of the dispersion-corrected density functionals (BLYP-D, BP86-D and PBE-D) and the widely used B3LYP functional for describing the hydrogen bonds and the stacking interactions in DNA base dimers. For the gas-phase situation, the bonding energies have been compared to the best ab initio results available in the literature. All dispersion-corrected functionals reproduce well the ab initio results, whereas B3LYP fails completely for the stacked systems. The use of the proper functional leads us to find minima for the adenine quartets, which are energetically and structurally very different from the C4h structures, and might explain why adenine has to be sandwiched between guanine quartets to form planar adenine quartets.
引用
收藏
页码：245 / 252
页数：7
相关论文
共 23 条
123