Acquisition and Support of Computational Hardware at Carnegie Mellon University

计算化学在发展我们对化学和生物系统的“洞察力”方面发挥着越来越重要的作用。这种变化在很大程度上是由计算统计力学中新方法的发展推动的，例如流体和蛋白质的分子模拟方法，以及量子化学。为了确保在这一领域继续取得进展，使用现代计算机至关重要。这一奖项来自化学共享仪器计划和仪器和仪器开发计划，将帮助卡内基梅隆大学化学系获得、维护和操作一台微型超级计算机。此次收购将加强的研究领域包括：1)二次构型相互作用2)直接超临界流体力学方法的开发和评估3)热力学模拟方法的发展及其在生物重大问题上的应用4)热可移动生物介质中远程电子转移理论的发展。

Computational chemistry plays an increasingly important role in the development of our "insight" into chemical and biological systems. Much of this change has been fueled by the development of new methods in computational statistical mechanics, e.g., molecular simulation methods for fluids and proteins, and quantum chemistry. To insure continued progress in this area, access to modern computers is vital. This award from the Chemistry Shared Instrumentation Program and the Instrumentation and Instrument Development Program will help the Department of Chemistry at Carnegie Mellon University acquire, maintain and operate a mini-supercomputer. The areas of research that will be enhanced by the acquisition include: 1) Quadratic configuration interaction 2) Development and evaluation of direct SCF methods 3) Development of thermodynamic simulation methods and their application to biologically significant problems 4) Development of theory of long-range electron transfer in thermally mobile biological media.