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.

与巴克内尔大学和同事马克·齐默（Marc Zimmer）（康涅狄格大学），卡罗尔教区（里士满大学）和玛丽亚·戈麦斯（Maria Gomez）（霍利奥克山学院）获得了奖项，乔治·希尔兹（George Shields）获得了一个计算机集群，该集团由一个大型联盟共享，由一个主要的本科大学和学院称为Mercury（分子教育和研究协会），计算中的化学量。 该集群用于计算化学研究项目。这些项目使用量子力学或分子力学（通常称为分子动力学模拟）的原理采用理论化学程序和算法或过程。 这些计算用于预测和理解分子的广泛特性，例如它们的酸性，化学反应机制，例如导致对流层臭氧和羟基自由基的产生的化学反应机制，诸如小分子与蛋白质与蛋白质的结合，甚至是环境问题的研究，例如常见的contamints and contamints and contamints and contimints and contamints and contamints and contamints and contamints and contaminigants and contaminnings and consef and contaminnings and consew and contimints and consew。该财团涉及来自24位主要本科机构的27位计算化学家。此次收购对培训劳动力或参加研究生和专业学校的学生的培训有广泛的影响。该提案旨在增强上述领域的研究。进一步的例子包括：（a）对燃料电池应用的缺陷传导路径的研究，（b）理解模型化合物（例如多性自由主义者）的分子行为，以及阐明生物分子动力学以及键做和破坏反应的生物分子动力学，（c）了解光的光学物理学的光化蛋白的光学物理和其他pectect pectorm and pectect and pectect and pectect and pectect and nights pec and pectect and nights nevers of。