Molecular dynamics simulations of chiral recognition of methyl alpha-bromopropionate by modified cyclodextrins
文献类型：期刊论文
| 作者 | Nie, MY; Zhou, LM; Wang, QH; Zhu, DQ |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2001 |
| 卷号 | 59期号:2页码:268-273 |
| 关键词 | molecular modeling modified cyclodextrins chiral recognition enantiomer separation alpha-halopropionates |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | chromatographic enantiomer separation ; enantioselective gas-chromatography ; stationary phases ; selectors |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000167632500022 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138990]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116012, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Nie, MY,Zhou, LM,Wang, QH,&Zhu, DQ.(2001).Molecular dynamics simulations of chiral recognition of methyl alpha-bromopropionate by modified cyclodextrins.acta chimica sinica,59(2),268-273. |
| MLA | Nie, MY,et al."Molecular dynamics simulations of chiral recognition of methyl alpha-bromopropionate by modified cyclodextrins".acta chimica sinica 59.2(2001):268-273. |
入库方式： OAI收割
来源：大连化学物理研究所
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