MRI: Acquisition of Large Shared Memory Supercomputer at Duquesne University

MRI：杜肯大学购买大型共享内存超级计算机

• 批准号: 1126465
• 负责人: Jeffrey Evanseck
• 金额: $ 25.48万
• 依托单位: Duquesne University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1126465&HistoricalAwards=false
• 关键词: MRI; Acquisition; Large; Shared; Memory

With this award from the Major Research Instrumentation (MRI) Program that is co-funded by Chemistry, Professor Jeffrey Evanseck from Duquesne University and colleagues Ralph Wheeler, Jeffry Madura, Ellen Gawalt and Tomislav Pintauer will acquire a large memory computer cluster. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) subphthalocyanine macrocycles, (b) synthesis and characterization of spin-crossover complexes, (c) structure property relationships in transition metal oxysterols complexes, (d) determination of structures of binary and ternary combinations of cholesteryl esters and oxysterols, (e) synthesis and properties of tris(pyrazolyl)ethane complexes, (f) enantioselective transformations mediated by chiral sulfur ylides, and (g) macrobicyclic ligands and their copper(II) complexes.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at several institutions training them in computational chemistry methodology with a modern computer system. Besides the home institution there will be participation of students and faculty from Lincoln, Chatham, Slippery Rock, St. Francis, SUNY New Platz, Cabrini, Florida Memorial, Prairie View A&M, and Jackson State University.

有了这个由化学共同资助的主要研究仪器（MRI）计划的奖项，来自迪克讷大学的Jeffrey Evanseck教授和同事Ralph惠勒，Jeffry Madura，Ellen Gawalt和Tomislav Pintauer将获得一个大内存计算机集群。该提案旨在加强各级的研究、培训和教育，特别是在以下领域：（a）亚酞菁大环化合物，（B）自旋交叉络合物的合成和表征，（c）过渡金属氧固醇络合物的结构性质关系，（d）确定胆固醇酯和氧固醇的二元和三元组合的结构，（e）三羟甲基氨基甲烷的合成和性质（吡唑基）乙烷络合物，（f）由手性硫叶立德介导的对映选择性转化，和（g）大双环配体及其铜（II）化学家和生物化学家使用计算机系统和计算机集群来研究化学反应和化学性质以及使用理论模型和程序的材料。计算机计算通常沿着实验数据，用于模拟和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。该资源将用于研究和课程工作的本科生和教师在几个机构培训他们在计算化学方法与现代计算机系统。除了家庭机构将有学生和教师从林肯，查塔姆，滑岩，圣弗朗西斯，纽约州立大学新广场，卡布里尼，佛罗里达纪念馆，草原视图A M和杰克逊州立大学的参与。