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题名: Molecular dynamics simulations of chiral recognition of methyl alpha-bromopropionate by modified cyclodextrins
作者: Nie, MY;  Zhou, LM;  Wang, QH;  Zhu, DQ
关键词: molecular modeling ;  modified cyclodextrins ;  chiral recognition ;  enantiomer separation ;  alpha-halopropionates
刊名: ACTA CHIMICA SINICA
发表日期: 2001
卷: 59, 期:2, 页:268-273
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The mechanisms of chiral recognition of methyl a - bromopropionate by modified cyclodextrins (CDs), permethylated beta - CD (PMBCD) and heptakis(2,6 - di - O - butyl - 3 - O - butyryl) - beta - CD (DBBBCD) were investigated using molecular dynamics (MD) methods. It is found that the preferred binding sites for the investigated enantiomers are the interior of the modified CDs, and chiral recognition of the investigated enantiomers by PMBCD and DBBBCD is involved in the induced - fit interactions during the formation of the association complexes within the cavity of CDs. The associated enantiomers can move and rotate within the interior of the cavity, which is different from the concept "inclusion complexation". In the final conformations from MD simulations, the stereocenters of the investigated enantiomers locate near the secondary rim of the modified cyclodextrins. It is first proposed that chiral recognition is closely involved in the chiral region composed of chiral carbon C(2) and C(3) of CDs. In addition, the MD simulations can reproduce the experimental results from enantioselective gas chromatography.
关键词[WOS]: CHROMATOGRAPHIC ENANTIOMER SEPARATION ;  ENANTIOSELECTIVE GAS-CHROMATOGRAPHY ;  STATIONARY PHASES ;  SELECTORS
语种: 英语
WOS记录号: WOS:000167632500022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138990
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116012, Peoples R China

Recommended Citation:
Nie, MY,Zhou, LM,Wang, QH,et al. Molecular dynamics simulations of chiral recognition of methyl alpha-bromopropionate by modified cyclodextrins[J]. ACTA CHIMICA SINICA,2001,59(2):268-273.
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