Locating and controlling energy transport in proteins, clusters and nanoporous materials

内华达大学雷诺分校的大卫·莱特纳得到了理论和计算化学计划颁发的奖项的支持，该计划开发和应用计算方法来定位蛋白质、团簇和纳米孔材料中的能量传输路径。通过确定蛋白质、纳米多孔材料和簇中能量流动的通道网络，莱特纳小组研究了它们的作用：1)参与变构转变的步骤；2)纳米尺度上的热传输；3)构象变化的动力学。这项研究汇集了一系列学科中发展起来的原理，包括生物物理学、材料和理论物理化学。它解决了涉及蛋白质、玻璃、纳米多孔材料和团簇的重要计算问题，包括研究用于小型集成电路的材料的热性能的方法的开发和应用，在这方面的进展具有潜在的经济影响

David Leitner of the University of Nevada, Reno is supported by an award from the Theoretical and Computational Chemistry program to develop and apply computational methods to locate pathways for energy transport in proteins, clusters and nanoporous materials. By identifying networks of channels for energy flow in proteins, nanoporous materials, and clusters, the Leitner group examines their role 1) steps involved in an allosteric transition; 2)thermal transport on the nanoscale; and 3) kinetics of conformational change. This research brings together principles developed in a range of disciplines, including biophysical, materials and theoretical physical chemistry. It addresses important computational problems involving proteins, glasses, nanoporous materials and clusters, including development and application of methods to study thermal properties of materials used in small integrated circuits, where progress has potential economic impact