| 黄露,张显显,张忠杰.分子对接研究手性共价有机框架材料的对映体识别能力[J].井冈山大学自然版,2021,42(3):16-19 |
| 分子对接研究手性共价有机框架材料的对映体识别能力 |
| MOLECULAR DOCKING STUDY OF THE ENANTIOMER ECOGNITION ABILITY OF CHIRAL COVALENT ORGANIC FRAMEWORKS |
| 投稿时间：2020-12-10 修订日期：2021-02-06 |
| DOI：10.3669/j.issn.1674-8085.2021.03.004 |
| 中文关键词: 分子对接 手性共价有机框架材料 对映体 手性识别 |
| 英文关键词: molecular docking chiral covalent organic frameworks enantiomer chiral recognition |
| 基金项目:国家大学生创新创业训练计划项目（103952018023）；福建省自然科学基金项目（2017J01418） |
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| 中文摘要: |
| 基于分子对接方法，使用AutoDock软件计算手性共价有机框架材料CCOF5与手性对映体相互作用的结合能。计算结果表明：CCOF5与对映体的结合能差大小与对映体分离度大小相一致；CCOF5与对映体的结合能大小与对映体出峰时间顺序基本一致。采用Avogadro软件对AutoDock分子对接构象进行分析，并对手性识别机理进行探讨。 |
| 英文摘要: |
| Based on the molecular docking method, the binding energy of chiral covalent organic framework (CCOF5) with chiral enantiomers was calculated by AutoDock software. The results showed that the binding energy differences between CCOF5 and enantiomers were consistent with the resolutions of enantiomers. The binding energy between them was consistent with the peak time sequence of enantiomers. Avogadro software was used to analyze the molecular docking conformation of AutoDock, and the chiral recognition mechanism was further explored. |
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