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.

凭借这一奖项，巴克内尔大学的 George Shields 教授及其同事 Marc Zimmer（康涅狄格学院）、Carol Parish（里士满大学）和 Maria Gomez（曼荷莲学院）获得了一个计算机集群，供主要由本科大学和学院组成的大型联盟（称为 MERCURY（本科计算化学分子教育和研究联盟））共享。 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的原理（通常称为分子动力学模拟）。 这些计算用于预测和理解分子的各种特性，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，例如地表和废水中常见污染物类固醇的化学性质。该联盟由来自 24 个本科院校的 27 名计算化学家组成。此次收购对加入劳动力队伍或就读研究生和专业学校的本科生的培训产生了广泛的影响。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（如多自由基）的分子行为，并阐明生物分子动力学以及成键和断裂反应，（c）计算以了解光产生和光检测蛋白质的光物理学，（d）研究小肽和其他重要领域的构象。