Evaluation of nucleotide C-Br•••O-P contacts from ONIOM calculations: Theoretical insight into halogen bonding in nucleic acids

被引：31

作者：

Xu, Lin ^{[2
]}

Sang, Peng ^{[2
]}

Zou, Jian-Wei ^{[1
]}

Xu, Ming-Biao ^{[3
]}

Li, Xue-Ming ^{[4
]}

Yu, Qing-Sen ^{[2
]}

机构：

[1] Zhejiang Univ, Ningbo Inst Technol, Sch Biol & Chem Engn, Key Lab Mol Design & Nutr Engn, Ningbo 315104, Zhejiang, Peoples R China

[2] Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China

[3] Yangtze Univ, Petr Engn Coll, Jinzhou 434023, Peoples R China

[4] Chongqing Univ, Coll Chem & Chem Engn, Chongqing 400030, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 509卷 / 4-6期

关键词：

ELECTRON LOCALIZATION FUNCTION; TOPOLOGICAL ANALYSIS; MOLECULAR-INTERACTIONS; CONFORMATION; DERIVATIVES; MECHANISMS; PARALLEL; DUPLEX; RANGE; QM/MM;

D O I：

10.1016/j.cplett.2011.04.102

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：

Halogen bonding can direct the local stereochemical properties of nucleic acids by unique geometric preferences but has been inaccessible to most theoretical studies. Using a two-layer ONIOM method, halogen bonds buried in nucleic acid environments were studied by modeling the nucleotide C-Br center dot center dot center dot O-P contacts in 1P54 and 1RLG (PDB code). Several unconventional methods, associated with the electron density distributions of the interacting atoms, showed the formation of halogen bonds through visualization of such non-covalent interactions in real space. The contributions of halogen bonds to the local conformation of the backbones were also demonstrated through comparison with parallel binding of non-brominated nucleotides. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：175 / 180

页数：6