SGER: Constructing Functional Proton Wires

这一无机化学、生物无机化学和有机金属化学项目中的探索研究(SGER)小额赠款支持路易斯维尔大学的罗伯特·M·布坎南博士研究一维质子线。质子传输在生物系统中是必不可少的，而且似乎在其他应用中可能变得越来越重要。为了更好地了解控制膜中连续单文件水链稳定的因素，并建立质子线的功能模型，我们将研究一类新型水合咪唑类化合物稳定一维水链结构的性质。水合化合物将通过各种方法进行表征，包括X射线结晶学、IR、TGA、DSC和固体核磁共振光谱。用阻抗法研究样品的电导。用固态核磁共振波谱研究了不同温度下的水链动态运动。将使用17O-核磁共振波谱研究通道内的水交换过程和氧原子的动态运动。将对水通道结构的碎片进行分子动力学模拟，以研究质子(氘)沿水链的移动性，并确定参与质子转移的电荷物种的存在和性质。水通道的供体-受体特性将使用对pH敏感的有机化合物、氨基酸、多肽和蛋白质进行检测。这项工作旨在提供对分子间水相互作用的基本理解，这些相互作用将质子/水的迁移率与离子/电子转移联系起来。该项目是对路易斯维尔大学NSF-EPSCoR支持的结构生物学倡议的补充，对肯塔基州联邦的经济发展具有潜在的好处。此外，拟议的项目将有助于建立一个新兴的生物化学和结构生物学研究环境，目标是那些最终将为该州经济发展做出贡献的地区学生。

This Small Grant for Exploratory Research (SGER) in the Inorganic, Bioinorganic and Organometallic Chemistry program supports research by Dr. Robert M. Buchanan at the University of Louisville to investigate one-dimensional proton wires. Proton transport is essential in biological systems and seeems likely to become increasingly important in other applications. In order to gain a better understanding of factors controlling the stabilization of continuous single file water chains in membranes and to develop functional models of proton wires, the properties of a new class of hydrated imidazole compounds that stabilize one-dimensional water chain structures will be investigated. The hydrated compounds will be characterized by a variety of methods including X-ray crystallography, IR, TGA, DSC, and solid-state NMR spectroscopy. Conductance of samples will be studied by impedance methods. The dynamic motion of the water chains will be studied using deuterium-exchanged samples at various temperatures by solid-state NMR spectroscopy. The water exchange process and dynamic motion of oxygen atoms within the channels will be studied using 17O-NMR spectroscopy. Molecular dynamics simulations will be performed on fragments of the water channel structures to study proton (deuterium) mobility along the water chains, and to establish the presence and nature of the charge species involved in proton translocation. Donor-acceptor properties of the water channels will be examined using pH-sensitive organic compounds, amino acids, peptides and proteins. This work is designed to provide a fundamental understanding of intermolecular water interactions relating proton/water mobility to ion/electron transfer. This project complements the U of Louisville's NSF-EPSCoR- supported Structural Biology Initiative and is potentially beneficial to the economic development of the Commonwealth of Kentucky. In addition, the proposed project will contribute to the development of an emerging research environment in biochemistry and structural biology targeting regional students who ultimately will contribute to the economic development of the state