MRI-R2: Acquisition of a Computer Cluster for Undergraduate Research and Teaching in Computational Chemistry

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。有了这个来自主要研究和仪器（MRI）项目的奖项，Carol a . Parish和她的同事Erin E. Dahlke、Kelling Donald和Eugene Y. Wu将获得一个计算机系统，以扩大和支持里士满大学（UR）、汉普顿大学、洛拉斯学院和伦道夫梅肯学院的学生和教师在计算化学方面的本科研究和教学机会。它将支持许多领域的研究，包括跨相结构偏好的研究，探测DNA聚合酶动力学，细胞色素P450对类黄酮代谢的研究，运动蛋白和HIV抑制的研究，气相离子分子反应产物和红外光谱的预测，氮氮转化的量子隧道效应的研究。在类伯格曼环化过程中双自由基中间体形成的单线态研究，纳米结构有机半导体的非线性光学性质的研究，以及脱氢酶催化的建模。化学家和生物化学家使用计算机系统和计算机集群，利用理论模型和程序来研究反应和性质。这些计算通常与实验数据一起使用，使他们能够建立模型并更好地理解许多类型的复杂化学和生物现象。计算也用于预测结果和指导实验。该资源将用于研究和课程作业，由四所本科院校的学生和教师使用设计良好的计算机系统培训他们的计算化学方法。

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, Carol A. Parish and her colleagues Erin E. Dahlke, Kelling Donald and Eugene Y. Wu will acquire a computer system to expand and support undergraduate research and teaching opportunities in computational chemistry for students and faculty at the University of Richmond (UR), Hampton University, Loras College and Randolph Macon College. It will support research in a number of areas including the study of structural preferences across phases, probing DNA polymerase dynamics, investigation of the metabolism of flavanoids by cytochrome P450, investigation of motor proteins and HIV inhibition, prediction of products in gas phase ion-molecule reactions and infrared spectra, study of quantum tunneling effects on the nitrogen inversion in aziridines, singlet studies of the formation of diradical intermediates in Bergman-like cyclizations, investigation of the nonlinear optical properties of nanostructured organic semiconductors, and, modeling dehydrogenase catalysis.Chemists and biochemists employ computer systems and clusters of computers to investigate reactions and properties using theoretical models and programs. These calculations, often used along with experimental data, allow them to model and better understand many types of complex chemical and biological phenomena. Calculations are also used to predict results and guide experiments. This resource will be used in research and in course work by students and faculty at four undergraduate institutions training them in computational chemistry methodology with an well designed computer system.