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

MRI：为本科生计算化学分子教育和研究联盟 (MERCURY) 添加高性能计算机

• 批准号: 1662030
• 负责人: George Shields
• 金额: $ 22.5万
• 依托单位: Furman University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-09-09 至 2019-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1662030&HistoricalAwards=false
• 关键词: MRI; Addition; Performance; Computers; Molecular

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.

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·帕里什(里士满大学)和玛丽亚·戈麦斯(曼荷莲学院)获得了一个计算机集群，该集群将由一个主要由本科大学和学院组成的大型财团共享，该财团被称为水星(本科计算化学分子教育和研究联盟)。该星团用于计算化学研究项目。这些项目使用理论化学程序和算法或过程，使用量子力学或分子力学的原理(通常称为分子动力学模拟)。这些计算被用来预测和理解分子的各种性质，如它们的酸度，化学反应机制，如导致对流层臭氧和羟基自由基的产生，生物化学问题，如小分子与蛋白质的结合，甚至环境问题的研究，如表面和废水中常见污染物类固醇的化学。该联盟包括来自24所主要本科院校的27名计算化学家。这笔收购对纳入劳动力大军的本科生或就读于研究生院和专业学校的学生的培训产生了广泛影响。该提案旨在加强上述领域的研究。进一步的例子包括：(A)研究缺陷传导路径及其在燃料电池中的应用，(B)了解模型化合物的分子行为，如多自由基，并阐明生物分子动力学和成键和断键反应，(C)了解发光和光检测蛋白质的光物理的计算，(D)小肽构象和其他重要领域的研究。