Unraveling Low-Barrier Hydrogen Bonds in Complex Systems with a Simple Quantum Topological Criterion

被引：11
|
作者：
Chaudret, Robin [1 ,2 ]
Cisneros, G. Andres [3 ]
Parisel, Olivier [1 ,2 ]
Piquemal, Jean-Philip [1 ,2 ]
机构：
[1] Univ Paris 06, UPMC, UMR 7616, Chim Theor Lab, F-75005 Paris, France
[2] CNRS, UMR 7616, Chim Theor Lab, F-75005 Paris, France
[3] Wayne State Univ, Dept Chem, Detroit, MI 48202 USA
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 2011年 / 17卷 / 10期
关键词：
electron localization function; enzymes; hydrogen bonds; molecular mechanics; quantum chemistry; ELECTRON LOCALIZATION FUNCTION; AB-INITIO QM/MM; THERMOCHEMISTRY; STRENGTH; GEOMETRY; ACIDS;
D O I：
10.1002/chem.201002978
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A simple quantum chemical approach to characterize low-barrier hydrogen bonds with the electron localization function topological analysis has been proposed. Various systems, from protonated water dimers to the full phosphorescent yellow protein, have been described. In both cases, a V(H) basin appears (see graphic).
引用
收藏
页码：2833 / 2837
页数：5
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