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

被引：116

作者：

Guerra, Celia Fonseca ^{[1
]}

van der Wijst, Tushar ^{[1
,2
]}

Poater, Jordi ^{[3
]}

Swart, Marcel ^{[3
,4
]}

Bickelhaupt, F. Matthias ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Scheikundig Lab, Amsterdam Ctr Multiscale Modeling, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

[2] Tech Univ Dortmund, Fak Chem, D-44221 Dortmund, Germany

[3] Univ Girona, Inst Quim Computac, Dept Quim, Girona 17071, Catalonia, Spain

[4] Catalan Inst Res & Adv Studies, Barcelona 08010, Catalonia, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2010年 / 125卷 / 3-6期

关键词：

Density functional calculations; Dispersion; DNA quartets; Hydrogen bonding; pi-Stacking; DENSITY-FUNCTIONAL-THEORY; FOCK-SLATER CALCULATIONS; ALANINE N'-METHYLAMIDE; DNA-BASE PAIRS; INTERACTION ENERGIES; CYTOSINE-BASE; CRYSTAL-STRUCTURE; 2ND DERIVATIVES; SCREENING MODEL; THYMINE-BASE;

D O I：

10.1007/s00214-009-0634-9

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：

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 C-4h structures, and might explain why adenine has to be sandwiched between guanine quartets to form planar adenine quartets.

引用

页码：245 / 252

页数：8

共 23 条

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