ITR: Heat Transport and Chemical Reactions in Proteins and Clusters

内华达州里诺大学的大卫莱特纳是由信息技术研究（ITR）计划下的化学部门的支持，进行蛋白质和纳米级簇的热传输的计算研究。 这项工作将研究中心问题，旨在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。 将进行探索蛋白质和更简单的簇模型的热传输特性的规模和无序的作用的计算，与描述热导率的蛋白质组分的目的。 此外，在集群中的化学反应将进行探索，重点是在玻璃集群的反式二苯乙烯光异构化作为蛋白质中的光化学异构化反应的原型。 研究成果有望提供对皮秒时间尺度上控制蛋白质和纳米级机器反应的事件的详细机械理解。在持续的小型化技术驱动中，许多努力都指向制造小型设备，这些设备至少从与活细胞中的蛋白质相同的有机分子中提取部分能量。 这些设备的成功有望有朝一日导致分子机器的发展，这些分子机器可以与生物细胞内的蛋白质相互作用，以制造药物或修复细胞损伤，从而实现健康科学的革命。 这些生物分子和簇的计算研究的结果承诺的见解，将是重要的，以解决关键问题，围绕工作纳米器件的有效散热能力的设计。

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.