SGER: Constructing Functional Proton Wires

这个无机，生物无机和有机化学项目的探索性研究（SGER）的小额资助支持了罗伯特·M。布坎南在路易斯维尔大学研究一维质子线。 质子传输在生物系统中是必不可少的，并且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列水链稳定性的因素，并开发质子线的功能模型，将研究一类新的水合咪唑化合物的性质，其稳定一维水链结构。 水合化合物将通过多种方法表征，包括X射线晶体学、IR、TGA、DSC和固态NMR光谱。 样品的电导率将通过阻抗法进行研究。 水链的动态运动将使用氘交换样品在不同温度下通过固态NMR光谱进行研究。 水交换过程和动态运动的通道内的氧原子将使用17 O-NMR光谱进行研究。将对水通道结构的片段进行分子动力学模拟，以研究质子（氘）沿着水链的流动性，并确定质子易位中所涉及的电荷种类的存在和性质。 将使用pH敏感的有机化合物、氨基酸、肽和蛋白质来检查水通道的供体-受体性质。这项工作的目的是提供一个基本的了解质子/水的流动性，离子/电子转移的分子间水的相互作用。该项目补充了路易斯维尔大学的NSF-EPSCoR支持的结构生物学倡议，并可能有利于肯塔基州的经济发展。此外，拟议的项目将有助于发展生物化学和结构生物学的新兴研究环境，目标是最终为国家经济发展做出贡献的区域学生。

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