Mossbauer studies of iron containing enzyme active sites and model complexes

生命过程化学（CLP）项目的这个奖项是与分子和细胞生物科学部（MCB）共同资助的，支持乌尔西纳学院（一个本科文理学院）的Codrina V. Popescu教授的工作。提出的Mössbauer调查包括铁配合物的研究和蛋白质中新的铁位点的探索。Mössbauer光谱学通过探测铁核来了解铁化合物的电子结构和成键情况。铁是在生物系统中发现的最丰富的过渡金属，参与酶和转运蛋白进行的各种生理过程。因此，要在分子水平上理解生物过程，就必须阐明铁配位配合物的电子结构。金属蛋白的研究已经看到了一个巨大的发展，因为从大自然中获得灵感的设计元素在人造催化剂中具有诱人的前景，通过催化氧化来清除污染物，或者廉价地获得氢作为燃料。这项基础研究寻求实现两种类型的结果。首先，可以系统地表征大家族的铁化合物，广泛的研究有助于建立这些分子结构和光谱变化之间的相关性。第二项更具挑战性的工作是在精心选择的条件下，通过分析单一化合物的一组光谱来解决光谱问题。然后可以从光谱参数生成给定化合物的电子结构图。本研究的长期目标是阐明氢化酶和某些加氧酶的结构和机理，这些酶在燃料和污染控制技术中有直接的应用。例如，氢化酶催化氢分子的产生和分解。如果了解得好，这些酶可能会提供一种更便宜、无污染的方式来获得氢燃料。这种类型的研究在化学和生物科学中具有重要的影响，因为它提供了结构和键合等基本结构问题的答案，并揭示了它们对所讨论的活性位点功能的深刻影响。就更广泛的影响而言，拟议的研究支持密切的导师-学生关系，在这种关系中，从假设产生到结果解释，学生都是科学追求的一部分。对本科培训和教育的预期影响包括：(1)制定和维持本科研究计划，通过培养逻辑和解决问题的能力来促进学生的成长和独立性；(2)为学生提供跨学科项目，促进学生在解决当前科学问题的同时动手学习光谱；(3)为对外展示和出版提供资源。

This award in the Chemistry of Life Processes (CLP) program, co-funded with the Division of Molecular and Cellular Biosciences (MCB), supports work by Professor Codrina V. Popescu at Ursinus College, an undergraduate liberal arts institution. The proposed Mössbauer investigations include studies of iron complexes and the exploration of novel iron sites in proteins. Mössbauer spectroscopy provides insight into the electronic structure and bonding situation of iron compounds by probing the iron nucleus. Iron is the most abundant transition metal found in biological systems, being involved in a variety of physiological processes carried out by enzymes and transport proteins. Thus, to understand biological processes at a molecular level, one must elucidate the electronic structure of iron coordination complexes. The study of metalloproteins has seen a great development due to the enticing prospect of using design elements inspired by Nature in manmade catalysts for cleaning out pollutants through catalytic oxidation, or cheaply obtaining hydrogen to be used as a fuel. This fundamental research seeks to accomplish two types of results. First, large families of iron compounds could be systematically characterized, a broad study useful in establishing correlations between structural and spectroscopic changes in these molecules. A second, more challenging endeavor, is the resolution of spectroscopic problems by analyzing a set of spectra for a single compound under carefully chosen conditions. A picture of the electronic structure of a given compound can then be generated from the spectral parameters. The long-term goals of this research are the elucidation of structure and mechanism of hydrogenases and certain oxygenases, which have direct applications in fuel and pollution control technologies. For example, the enzymes hydrogenases catalyze the production and breakdown of molecular hydrogen. If understood well, these enzymes may offer a cheaper, non-polluting way, to obtain hydrogen fuel. This type of research has a significant impact in the chemical and biological sciences, given that it provides answers to fundamental structural questions, such as structure and bonding, and uncovers their profound implications on the function of the active sites in question.In terms of broader impacts, the proposed research supports a close mentor-student relationship, in which students are part of the scientific pursuit from hypothesis generation to interpretation of results. The expected impacts on undergraduate training and education include: (1) to develop and maintain an undergraduate research program that fosters student growth and independence through cultivation of logic and problem-solving skills; (2) to provide students with interdisciplinary projects that promote learning spectroscopy hands-on while solving current scientific problems; (3) to provide the resources for external presentations and publications.