ITR: Heat Transport and Chemical Reactions in Proteins and Clusters

内华达大学里诺分校的David Leitner得到了信息技术研究（ITR）项目下化学系的支持，对蛋白质和纳米级团簇的热传递进行了计算研究。这项工作将研究一些中心问题，这些问题指向更广泛的目标，即描述在复杂的介观环境中控制化学反应的事件，特别是进入和离开反应系统的能量流的作用。将进行计算，探索尺度和无序在蛋白质热传递特性中的作用，以及更简单的簇模型，目的是根据蛋白质成分描述导热性。此外，还将探讨簇中的化学反应，重点是玻璃簇中的反式二苯乙烯光异构化，作为蛋白质光化学异构化反应的原型。研究结果有望在皮秒时间尺度上对控制蛋白质和纳米级机器反应的事件提供详细的机制理解。随着技术不断向小型化发展，人们正努力制造出一种小型设备，这种设备至少可以像为活细胞中的蛋白质提供动力一样，从相同的有机分子中获取部分能量。这类设备的成功有望有朝一日引领分子机器的发展，这种机器可以与生物细胞内的蛋白质相互作用，从而制造药物或修复细胞损伤，从而在健康科学领域掀起一场革命。这些关于生物分子和簇的计算研究的结果有望为解决围绕纳米级器件高效散热能力设计的关键问题提供重要的见解。

David Leitner of the University of Nevada Reno is supported by the Division of Chemistry under the Information Technology Research (ITR) program to carry out computational studies of thermal transport in proteins and nanoscale clusters. This work will examine central questions directed toward broader goals of describing the events that control chemical reactions in complex mesoscopic environments, in particular the role of the energy flow into and away from a reacting system. Computations exploring the role of scale and disorder in heat transport properties of proteins and simpler cluster models will be performed, with the objective of describing thermal conductivity in terms of protein components. As well, chemical reactions in clusters will be explored, focusing on trans-stilbene photoisomerization in a glassy cluster as a prototype for photochemical isomerization reactions in proteins. Research outcomes are expected to provide detailed mechanistic understanding of events that control reactions in proteins and nanoscale machines on the picosecond timescale. In the continuing technological drive towards miniaturization, much effort is directed toward fabricating small devices that draw at least part of their energy from the same organic molecules as those that power proteins in living cells. Success with such devices is hoped one day to lead to the development of molecular machines that could interact with proteins within biological cells to manufacture medicines or repair cellular damage, enabling a revolution in the health sciences. The outcomes from these computational studies of biomolecules and clusters promise insights that will be important to address critical issues surrounding the design of efficient heat dissipation capabilities for working nanoscale devices.