• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Chemistry: A European journal >Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks
【24h】

Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks

机译：肽功能化的金属有机骨架的结构和相互作用的分子水平表征

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We use density functional theory, newly parameterized molecular dynamics simulations, and last generation N-15 dynamic nuclear polarization surface enhanced solid-state NMR spectroscopy (DNP SENS) to understand graft-host interactions and effects imposed by the metal-organic framework (MOF) host on peptide conformations in a peptide-functionalized MOF. Focusing on two grafts typified by MIL-68-proline (-Pro) and MIL-68-glycine-proline (-Gly-Pro), we identified the most likely peptide conformations adopted in the functionalized hybrid frameworks. We found that hydrogen bond interactions between the graft and the surface hydroxyl groups of the MOF are essential in determining the peptides conformation(s). DNP SENS methodology shows unprecedented signal enhancements when applied to these peptide-functionalized MOFs. The calculated chemical shifts of selected MIL-68-NH-Pro and MIL-68-NH-Gly-Pro conformations are in a good agreement with the experimentally obtained (NNMR)-N-15 signals. The study shows that the conformations of peptides when grafted in a MOF host are unlikely to be freely distributed, and conformational selection is directed by strong host-guest interactions.
机译：我们使用密度泛函理论，新参数化的分子动力学模拟以及上一代N-15动态核极化表面增强的固态NMR光谱（DNP SENS）来了解金属-有机骨架（MOF）施加的接枝-主体相互作用和效应在肽官能化的MOF中，宿主在肽构象上。着眼于以MIL-68-脯氨酸（-Pro）和MIL-68-甘氨酸脯氨酸（-Gly-Pro）为代表的两个移植物，我们确定了功能化杂交框架中采用的最可能的肽构象。我们发现，MOF的嫁接物和表面羟基之间的氢键相互作用对于确定肽构象至关重要。当应用于这些肽功能化的MOF时，DNP SENS方法论显示出前所未有的信号增强。所选MIL-68-NH-Pro和MIL-68-NH-Gly-Pro构象的化学位移与实验获得的（NNMR）-N-15信号高度吻合。研究表明，当将肽的构象移植到MOF宿主中时，其构象不太可能自由分布，并且构象选择是由强烈的宿主-客体相互作用指导的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号