Parsing of the free energy of aromatic-aromatic stacking interactions in solution

被引：29
|
作者：
Kostjukov, Viktor V. [1 ]
Khomytova, Nina M. [1 ]
Hernandez Santiago, Adrian A. [2 ]
Cervantes Tavera, Anna-Maria [2 ]
Salas Alvarado, Julieta [2 ]
Evstigneev, Maxim P. [1 ]
机构：
[1] Sevastopol Natl Tech Univ, Dept Phys, UA-99053 Sevastopol, Crimea, Ukraine
[2] Autonomous Univ Puebla, Fac Chem Sci, Puebla, Mexico
来源：
JOURNAL OF CHEMICAL THERMODYNAMICS | 2011年 / 43卷 / 10期
关键词：
Self-association; Hetero-association; Aromatic stacking; Energy decomposition; DNA DOUBLE HELIX; AQUEOUS-SOLUTION; SELF-ASSOCIATION; NUCLEIC-ACIDS; QUINACRIDONE DERIVATIVES; FLAVIN-MONONUCLEOTIDE; MOLECULAR RECOGNITION; HETERO-ASSOCIATION; BASE-STACKING; FORCE-FIELD;
D O I：
10.1016/j.jct.2011.04.014
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
We report an analysis of the energetics of aromatic aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions "What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?" (C) 2011 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1424 / 1434
页数：11
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