MRI: Addition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY)

有了这个奖项，巴克内尔大学的乔治希尔兹教授和他的同事马克齐默（康涅狄格学院），卡罗尔教区（里士满大学）和玛丽亚戈麦斯（霍利奥克山学院）已经获得了一个计算机集群，由一个主要是本科大学和学院的大型财团共享，称为MERCURY（本科计算化学分子教育和研究财团）。 该集群用于计算化学研究项目。这些项目采用理论化学程序和算法或过程，使用量子力学或分子力学（通常称为分子动力学模拟）的原理。 这些计算被用来预测和理解分子的广泛性质，例如它们的酸度，化学反应机制，例如导致对流层臭氧和羟基自由基产生的化学反应机制，生物化学问题，例如小分子与蛋白质的结合，甚至环境问题的研究，例如类固醇的化学，这是表面和废水中常见的污染物。该联盟包括来自24所主要本科院校的27名计算化学家。此次收购对本科研究生的培训产生了广泛的影响，这些研究生被纳入劳动力队伍或参加研究生和专业学校。该提案旨在加强上述领域的研究。其他例子包括：（a）研究缺陷传导路径及其在燃料电池中的应用;（B）了解模型化合物（如多自由基）的分子行为，并阐明生物分子动力学和键的形成和断裂反应;（c）通过计算了解发光和检测光的蛋白质的生物物理学;（d）研究小肽的构象和其他重要领域。

With this award Professor George Shields from Bucknell University and colleagues Marc Zimmer (Connecticut College), Carol Parish (University of Richmond) and Maria Gomez (Mount Holyoke College) have acquired a computer cluster to be shared by a large consortium of primarily undergraduate universities and colleges referred to as MERCURY (Molecular Education and Research Consortium in Undergraduate computational ChemistRY). The cluster is used in computational chemistry research projects. These projects employ theoretical chemistry programs and algorithms or processes using principles from quantum mechanics or molecular mechanics (often called molecular dynamics simulations). The computations are used to predict and understand a wide range of properties of molecules such as their acidity, chemical reaction mechanisms such as those that lead to the production of tropospheric ozone and hydroxyl radicals, biochemistry questions such as the binding of small molecules to proteins and even the study of environmental problems such as the chemistry of steroids that are common contaminants in surface and wastewater. The consortium involves 27 computational chemists from 24 primarily undergraduate institutions. The acquisition has a broad impact on the training of undergraduate research students who are incorporated into the workforce or those who attend graduate and professional schools. The proposal is aimed at enhancing research in areas such as those described above. Further examples include: (a) studies of defect conduction paths with applications to fuel cells, (b) understanding the molecular behavior of model compounds such as polyradicals, and elucidating biomolecular dynamics and bond making and breaking reactions, (c) computations to understand the photophysics of light-producing and light-detecting proteins, (d) studies of the conformations of small peptides and other important areas.