MRI: Acquisition of Large Shared-Memory Computing for the Center for Computational Sciences at Duquesne University

MRI：为杜肯大学计算科学中心采购大型共享内存计算

• 批准号: 0723109
• 负责人: Jeffrey Evanseck
• 金额: $ 37.41万
• 依托单位: Duquesne University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-15 至 2010-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0723109&HistoricalAwards=false
• 关键词: MRI; Acquisition; Large; Shared; Memory

Duquesne University's Bayer School of Natural and Environmental Sciences, the McAnulty College and Graduate School of Liberal Arts, and the Mylan School of Pharmacy will upgrade its computer facility for research, research training and integration of research/education activities at its Center for Computational Sciences (CCS) with this award of two 32-core large, shared-memory computers from the Major Research Instrumentation (MRI) program. This computational facility will be used to investigate problems in a number of areas, for example: 1) Surface Chemistry: Creation and Study of Biofilm Structure, Activity and Anti-infection Properties; 2) New Materials: Synthesis and Study of Diamond-Like Semiconductors with Novel Magnetic Properties; 3) Synthetic Organic Chemistry: Stereoselective Alkylations of Nitrile Anions and Impact of Solvent; 4) Inorganic Chemistry: Role of Counterion and Monomer Coordination in Copper(I) Catalyzed Cyclopropanation Reactions.The high performance research grade computer will be shared by theoretical and experimental scientists to perform simulations, modeling of properties and structures of molecules, and understand mechanisms of chemical, biochemical and physical changes. Students will use advanced computing in investigating broad scientific themes, such as nanotechnology, homeland security, advanced instrumentation, pharmaceutical drug design, forensic sciences and chemical biology. The plan is to expand meaningful research opportunities, through support of state-of-the-art computer facilities, to faculty members and undergraduate students at LSAMP and PUI schools. The computational resource will also be used in teaching and classroom instruction.

杜奎恩大学拜耳自然与环境科学学院、麦卡努尔学院和文科研究生院以及迈伦药学院将升级其计算科学中心(CCS)的计算机设施，用于研究、研究培训和研究/教育活动的整合，主要研究仪器(MRI)计划授予两台32核大型共享内存计算机。这一计算设施将用于研究多个领域的问题，例如：1)表面化学：生物膜结构、活性和抗感染性能的创建和研究；2)新材料：具有新型磁性的类金刚石半导体的合成和研究；3)合成有机化学：丁腈阴离子的立体选择性烷基化和溶剂的影响；4)无机化学：对偶离子和单体配位在铜(I)催化的环丙烷化反应中的作用。高性能的研究级计算机将由理论和实验科学家共享，以进行模拟、分子的性质和结构建模，并了解化学、生物化学和物理变化的机制。学生将使用先进计算来研究广泛的科学主题，如纳米技术、国土安全、先进仪器、药物设计、法医学和化学生物学。该计划旨在通过支持最先进的计算机设施，为LSAMP和PUI学校的教职员工和本科生扩大有意义的研究机会。计算资源还将用于教学和课堂教学。