Stacked DNA-base quartets: Structure, chemistry and computational intricacies

被引：1

作者：

Bickelhaupt, F. Matthias ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

来源：

ICCS 2010 - INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, PROCEEDINGS | 2010年 / 1卷 / 01期

关键词：

Density functional calculations; Dispersion; DNA quartets; Hydrogen bonding; pi-Stacking;

D O I：

10.1016/j.procs.2010.04.127

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

In this presentation, I discuss the performance of various types of density functionals (GGA, dispersion-corrected, hybrid) for describing the hydrogen bonds and the stacking interactions in DNA base dimers, using the ADF code [1]. (C) 2010 Published by Elsevier Ltd.

引用

页码：1141 / 1142

页数：2

共 5 条

[1] π-π stacking tackled with density functional theory
Swart, Marcel
van der Wijst, Tushar
Guerra, Celia Fonseca
Bickelhaupt, F. Matthias
[J]. JOURNAL OF MOLECULAR MODELING, 2007, 13 (12) : 1245 - 1257
[2] Chemistry with ADF
te Velde, G
Bickelhaupt, FM
Baerends, EJ
Guerra, CF
Van Gisbergen, SJA
Snijders, JG
Ziegler, T
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (09) : 931 - 967
[3] Performance of various density functionals for the hydrogen bonds in DNA base pairs
van der Wijst, Tushar
Guerra, Celia Fonseca
Swart, Marcel
Bickelhaupt, F. Matthias
[J]. CHEMICAL PHYSICS LETTERS, 2006, 426 (4-6) : 415 - 421
[4] A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
van der Wijst, Tushar
Guerra, Celia Fonseca
Swart, Marcel
Bickelhaupt, F. Matthias
Lippert, Bernhard
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2009, 48 (18) : 3285 - 3287
[5] vanderWijst T., 2009, ANGEW CHEM, V121, P3335

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