Structure of water at interfaces with nanometer solutes and bioenergetics

亚利桑那州立大学的Dmitry Matyushov获得了化学学部化学理论、模型和计算方法项目的奖励，他开发了研究蛋白质-水界面结构和动力学的理论方法。本研究的重点是水合蛋白的静电特性与生物学中电子传递效率之间的关系。氧化还原蛋白被生命系统用来在细胞膜上传递电子。这个过程是细胞整体生物能量学的一个重要步骤。生物能量链的根本效率瓶颈根源于远距离电子传递和低能量输入的矛盾要求。Matyushov研究小组的结果为这个难题提供了一个潜在的解决方案，提供了由选择决定的蛋白质序列和折叠之间的联系，以及它们作为电子载体的功能。PI提出，蛋白质-水界面已经发展到产生静电波动的统计和动力学，与小分子观察到的不同。研究球状氧化还原蛋白，以澄清其不寻常的静电特性的起源。非高斯界面波动的理论正在发展，并通过数值计算机模拟和实验室实验进行了测试。水在纳米界面上的结构对于理解生命具有广泛的重要性。生命的所有能量都依赖于有效的跨膜电子传递，无论是在光合反应中心还是在线粒体。本提案所解决的问题将影响许多水介导的相互作用至关重要的学科。拟议的工作与建立理论生物物理/化学计划的教育努力相结合，包括开发本科和研究生课程，每周研讨会，海报会议和年度研讨会。

Dmitry Matyushov of Arizona State University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry Division to develop theoretical methods to study the structure and dynamics of the protein-water interface. The main focus of this research is on the connection between electrostatic properties of hydrated proteins and efficiency of electron transport in biology. Redox proteins are employed by living systems to transport electrons across the cellular membrane. This process is a major step in the overall bioenergetics of the cell. The fundamental efficiency bottleneck of energy chains of biology is rooted in the conflicting requirements of long-distance electron transport and low energy input. Results from Matyushov's research group offer a potential resolution to this conundrum, providing a connection between sequence and fold of proteins, dictated by selection, and their function as electron carriers. The PI has proposed that protein-water interfaces have developed to produce the statistics and dynamics of electrostatic fluctuations distinct from those observed for small molecules. Globular redox proteins are studied to clarify the origin of their unusual electrostatic properties. Theories of non-Gaussian interfacial fluctuations are being developed and tested against numerical computer simulations and laboratory experiments. The structure of water at the nanometer interface is of broad importance for the understanding of life. All energy of life depends on efficient trans-membrane electron transport, either in photosynthetic reaction centers or mitochondria. The problems addressed by this proposal will affect a number of disciplines where water-mediated interactions are critical. The proposed work integrates with educational effort to establish a program in theoretical biological physics/chemistry, including the development of undergraduate and graduate courses, weekly seminars, poster sessions, and annual workshops.