Structure and Dynamics with Solid-State NMR

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。核磁共振报告了原子核周围的直接化学环境，并提供了一种确定分子内原子几何排列的机制。 这些化学水平的细节对于理解分子结构、功能和反应性至关重要。 在化学系实验物理化学项目的支持下，伦纳德·J·穆勒教授将在加州大学滨江分校开展研究，重点是如何在日益具有挑战性的系统中获取、分配和解释核磁共振谱。 这些实验将在两个应用程序的背景下开发，这两个应用程序将对灵敏度和分辨率的要求推到常规可用的范围之外。 第一个是固态蛋白质的相关光谱学，在那里他们将建立一套新的多维固态核磁共振实验，用于使用标量耦合驱动的相关性在宏观无序固体中建立键连接。 PI在本项目下开发的这些工具将使他们能够对大型酶系统进行化学位移分配，并将提供活性位点底物转化的化学水平细节。 这项工作的影响将是更好地理解酶功能的机制，并确定新抗生素的潜在靶点。 第二是在自然丰度水平上发展13 C相关光谱。 在这里，他们将追求一种针对天然丰度的灵敏度进行优化的新方案，并将这些技术应用于具有挑战性弛豫速率的类固醇系统以及有机纳米棒材料化学中的结构问题。 这项工作的影响将是将固态NMR相关光谱扩展到大量学术和工业上重要的化合物，这些化合物不易被同位素富集。这项研究项目将涉及本科生，研究生和博士后研究人员，这项工作的更广泛影响集中在增加代表性不足的群体的参与，加强研究和教育的基础设施，在促进教学、培训和学习的同时，促进发现和理解。 其中包括扩大现有的夏季本科生研究计划之间的联合科学部的克莱蒙学院（PUI）和UCR化学系和国际合作培养研究生。 此外，PI将与工业合作伙伴合作，发布在此资助下开发的脉冲程序代码，从而实现知识的快速传播和其他应用的开发。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Nuclear magnetic resonance reports on the immediate chemical environment surrounding the nucleus of an atom and provides a mechanism for determining the geometrical arrangement of atoms within molecules. Such chemical level details are critical for understanding molecular structure, function, and reactivity. Under this award, supported by the Experimental Physical Chemistry Program of the Chemistry Division, Prof. Leonard J. Mueller will conduct research at the University of California - Riverside centered on how to acquire, assign, and interpret nuclear magnetic resonance spectra in increasingly challenging systems. These experiments will be developed in the context of two applications that push the requirements for sensitivity and resolution beyond those routinely available. The first is correlation spectroscopy in solid-state proteins, where they will build up a novel set of multi-dimensional solid-state nuclear magnetic resonance experiments for establishing through-bond connectivity in macroscopically disordered solids using scalar coupling-driven correlation. These tools developed by the PI under this project will allow them to make chemical shift assignments of large enzyme systems and will provide chemical level detail on the substrate transformation in the active site. The impact of this work will be a better mechanistic understanding of enzyme function and the identification of potential targets for new antibiotics. The second is the development of 13C correlation spectroscopy at the natural abundance level. Here they will pursue a novel protocol optimized for sensitivity at natural abundance and apply these techniques to steroid systems with challenging relaxations rates and to structural questions in the materials chemistry of organic nanorods. The impact of this work will be to extend solid-state NMR correlation spectroscopy to the large number of academically and industrially important compounds that cannot easily be isotopically enriched.This research project will involve undergraduate, graduate and postdoctoral researchers and the broader impacts of this work are centered on increasing participation of underrepresented groups, enhancing infrastructure for research and education, and advancing discovery and understanding while promoting teaching, training and learning. These include the expansion of an existing summer undergraduate research program between the Joint Sciences Department of the Claremont Colleges (a PUI) and the UCR Chemistry Department and an international collaboration for training graduate students. As well, the PI will collaborate with industrial partners to release pulse program codes developed under this grant, enabling the quick dissemination of knowledge and the development of additional applications.