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

该奖项是根据2009年《美国复苏与再投资法案》(Public Law 111-5)资助的。在主要研究与仪器(MRI)项目的资助下，Carol A.Parish和她的同事Erin E.Dahlke、Kling 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、Loras学院和Randolph Macon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。它将支持多个领域的研究，包括跨相结构偏好的研究，DNA聚合酶动力学的探测，细胞色素P450对类黄酮代谢的研究，马达蛋白和艾滋病毒抑制的研究，气相离子-分子反应产物和红外光谱的预测，氮杂环化中氮转化的量子隧道效应研究，类Bergman环化反应中双自由基中间体形成的单重态研究，纳米结构有机半导体的非线性光学性质的研究，以及脱氢酶催化剂的建模。化学家和生物化学家使用计算机系统和计算机集群来使用理论模型和程序来研究反应和性质。这些计算经常与实验数据一起使用，使他们能够模拟和更好地理解许多类型的复杂化学和生物现象。计算也被用来预测结果和指导实验。这些资源将用于四个本科院校的学生和教职员工的研究和课程工作，通过设计良好的计算机系统对他们进行计算化学方法论培训。

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.