Suppr超能文献

基于质子自旋扩散的固态 NMR 方法在取向样品的结构研究中的应用。

A proton spin diffusion based solid-state NMR approach for structural studies on aligned samples.

机构信息

Biophysics and Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109-1055, United States.

出版信息

J Phys Chem B. 2011 Apr 28;115(16):4863-71. doi: 10.1021/jp201501q. Epub 2011 Apr 5.

Abstract

Rapidly expanding research on nonsoluble and noncrystalline chemical and biological materials necessitates sophisticated techniques to image these materials at atomic-level resolution. Although their study poses a formidable challenge, solid-state NMR is a powerful tool that has demonstrated application to the investigation of their molecular architecture and functioning. In particular, 2D separated-local-field (SLF) spectroscopy is increasingly applied to obtain high-resolution molecular images of these materials. However, despite the common use of SLF experiments in the structural studies of a variety of aligned molecules, the lack of a resonance assignment approach has been a major disadvantage. As a result, solid-state NMR studies have mostly been limited to aligned systems that are labeled with an isotope at a single site. Here, we demonstrate an approach for resonance assignment through a controlled reintroduction of proton spin diffusion in the 2D proton-evolved-local-field (PELF) pulse sequence. Experimental results and simulations suggest that the use of spin diffusion also enables the measurement of long-range heteronuclear dipolar couplings that can be used as additional constraints in the structural and dynamical studies of aligned molecules. The new method is used to determine the de novo atomic-level resolution structure of a liquid crystalline material, N-(4-methoxybenzylidene)-4-butylaniline, and its use on magnetically aligned bicelles is also demonstrated. We expect this technique to also be valuable in the structural studies of functional molecules like columnar liquid crystals and other biomaterials.

摘要

快速发展的非晶态和非晶态化学和生物材料研究需要复杂的技术来实现原子级分辨率的成像。尽管这些研究具有挑战性,但固态 NMR 是一种强大的工具,已被证明可用于研究其分子结构和功能。特别是,二维分离局部场(SLF)光谱学越来越多地应用于这些材料的高分辨率分子成像。然而,尽管 SLF 实验在各种取向分子的结构研究中得到了广泛应用,但缺乏共振分配方法一直是一个主要的缺点。因此,固态 NMR 研究主要限于用单个位置的同位素标记的取向系统。在这里,我们通过在二维质子演化局部场(PELF)脉冲序列中控制重新引入质子自旋扩散,展示了一种共振分配方法。实验结果和模拟表明,自旋扩散的使用还可以测量长程异核偶极耦合,这些偶极耦合可以作为取向分子结构和动力学研究的附加约束。该新方法用于确定液晶材料 N-(4-甲氧基苯亚甲基)-4-丁基苯胺的从头原子分辨率结构,并且还展示了其在磁性取向双胶束上的应用。我们期望该技术在柱状液晶和其他生物材料等功能分子的结构研究中也具有重要价值。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验