Energy Transfer in Complex Molecules

内华达大学里诺分校的David Leitner教授得到了化学理论、模型和计算方法项目的支持，致力于探索蛋白质的结构和变化（动力学）如何与其在细胞中的功能相关。该项目是一项理论和计算研究，涉及与实验家的合作，探索蛋白质动力学与它们如何传输能量之间的联系。蛋白质是大而复杂的分子，当能量和热量穿过它们时，它们会发生结构变化。这项研究跨越了物理、生物科学和工程的一系列学科，并将有助于设计在技术中有用的纳米级器件，其中热管理仍然是一个关键问题。研究团队通过组织专题讨论会和会议，以及与里诺地区的高中生和指导本科生进行研究的外展活动，将研究领域的科学家聚集在一起。为实现研究目标而开发的计算机程序可在该组织的网站上找到。该研究利用新开发的理论和计算方法解决了分子组成、结构和动力学如何介导分子不同化学基团之间的能量传递。该项目探讨了大分子（主要是蛋白质）中的能量传递及其平衡动力学和热力学之间的关系。除了提供对蛋白质功能的深入了解外，一个重要的目标是解释生物分子在超快时间尺度上的能量传递测量，以及这些测量如何告诉我们分子动力学和热力学性质。本提案的目的包括探索化学基团之间的能量传递与其平衡动力学和热力学之间的关系，识别促进热整流的化学基团，以及设计用于生物分子的时间分辨振动光谱的标签。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Professor David Leitner of the University of Nevada, Reno, is supported by the Chemical Theory, Models and Computational Methods Program to explore understanding how structure and changes (dynamics) in proteins are related to their function in cells. This project is a theoretical and computational study, involving a collaboration with experimentalists, that explores connections between dynamics of proteins and how they transport energy. Proteins are large, complex molecules that undergo structural changes when energy and heat move through them. This research span a range of disciplines in physical and biological sciences and engineering, and will contribute to the design of nanoscale devices useful in technology, where thermal management remains a critical problem. The research team brings together scientists working in the areas of study through the organization of symposia and meetings, as well as outreach activities with high school students in the Reno area and mentoring undergraduate students in research. Computer programs developed to achieve the aims of research are available on the group's website.The research addresses how molecular composition, structure and dynamics mediate energy transfer between different chemical groups of a molecule using newly developed theoretical and computational methods. The project explores the relation between energy transfer in macromolecules, primarily proteins, and their equilibrium dynamics and thermodynamics. In addition to providing insight into protein function, an important goal is the interpretation of energy transfer measurements in biological molecules on ultrafast time scales, and how those measurements inform us about the molecular dynamics and thermodynamic properties. The aims of this proposal include the exploration of relations between energy transfer between chemical groups and their equilibrium dynamics and thermodynamics, the identification of chemical groups that facilitate thermal rectification, and the design of labels for use in time resolvedvibrational spectroscopy of biological molecules.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.