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)提供资金的。核磁共振报告原子核周围的直接化学环境，并提供一种机制来确定原子在分子内的几何排列。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。根据这一奖项，在化学系实验物理化学计划的支持下，Leonard J.Mueller教授将在加州大学河滨分校进行研究，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，这两个应用程序将推动对灵敏度和分辨率的要求超出常规可用范围。第一个是固态蛋白质的关联光谱学，他们将建立一套新的多维固态核磁共振实验，利用标量耦合驱动的关联建立宏观无序固体中的贯通键连接。由该项目下的PI开发的这些工具将允许他们对大型酶系统进行化学位移分配，并将提供关于活性部位底物转化的化学水平细节。这项工作的影响将是更好地从机制上理解酶的功能，并确定新抗生素的潜在靶点。二是在自然丰度水平上的~(13)C相关谱的发展。在这里，他们将追求一种针对自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松弛速率的类固醇系统，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核磁共振相关谱扩展到大量不容易被同位素富含的学术和工业重要化合物。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未被代表的群体的参与，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。这些措施包括扩大克莱蒙特学院联合科学系(A PUI)和UCR化学系之间现有的暑期本科生研究项目，以及为培养研究生而开展的国际合作。此外，PI将与工业合作伙伴合作，发布根据这笔赠款开发的PULSE程序代码，使知识能够迅速传播和开发更多的应用程序。

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.