MRI-R2: Acquisition of Computer Systems for Scientific Computation

该奖项是根据2009年美国复苏和再投资法案（公法111-5）资助的。通过这项来自主要研究和仪器（MRI）项目的奖励，David G. Lynn教授和他的同事Joel M. Bowman、James T. Kindt、Keiji Morokuma和Djamaladdin G. Musaev将获得两台计算机系统，以升级埃默里大学爱默生科学计算中心的设施。这将支持许多领域的理论和计算工作，包括探索高维势能表面和激发态，探测小金属团簇和纳米颗粒中的相互作用，理解各种疾病和失调背后的生物机制，研究B12酶中自由基介导的催化作用，发展实验和理论方法来理解由各种合成催化剂催化的有机底物的选择性（非自由基）无还原剂氧化机制，以及混合脂质双分子层的建模。化学家使用复杂的计算机系统和计算机集群，利用基于理论模型和程序的计算方法来研究问题。这种计算通常与实验数据结合使用，使化学家能够更好地理解许多类型的复杂化学和生物现象。在埃默里大学科学计算中心的计算机工作人员的培训和协助下，化学系和物理系以及其他单位的学生和教师将使用该资源进行研究。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).With this award from the Major Research and Instrumentation (MRI) program, Professor David G. Lynn and his colleagues Joel M. Bowman, James T. Kindt, Keiji Morokuma and Djamaladdin G. Musaev will acquire two computer systems to upgrade the facilities in the Emerson Center for Scientific Computation at Emory University. This will support theoretical and computational work in a number of areas including the exploration of potential energy surfaces in high dimensionality and of excited electronic states, probing interactions in small metal clusters and nano-particles, understanding the biological mechanisms behind various diseases and disorders, studying radical-mediated catalysis in B12 enzymes, developing experimental and theoretical approaches to understand the mechanisms of selective (nonradical) reductant-free oxidation of organic substrates catalyzed by various synthetic catalysts, and modeling of mixed-lipid bilayers. Chemists employ sophisticated computer systems and clusters of computers to investigate problems using computational methods based on theoretical models and programs. Such calculations, often used in conjunction with experimental data, allow chemists to better understand many types of complex chemical and biological phenomena. This resource will be used in research by students and faculty from the chemistry and physics departments and other units with training and assistance from the computer staff at Emory University's Center for Scientific Computation.