Acquisition of High Performance Computing for Undergraduate Chemical Research and Research Training

为本科生化学研究和研究培训获取高性能计算

• 批准号: 9414026
• 负责人: Dean Waldow
• 金额: $ 10.21万
• 依托单位: Pacific Lutheran University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-09-15 至 1997-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9414026&HistoricalAwards=false
• 关键词: Acquisition; Performance; Computing; Undergraduate; Chemical

The funding of this proposal will significantly enhance ongoing research, undergraduate research training, and will provide an Internet service to the national undergraduate chemical research community by providing high performance computing and information infrastructure equipment. The requested equipment will substantially upgrade our ability to analyze NMR data and add a completely new computational and modeling ability for direct use in our research projects and research training activities. Use of this equipment for current research at PLU will focus on the following projects. Biotechnology: Hypothetical enzyme inhibitors will be modeled and evaluated for their potential effectiveness before synthetic work is undertaken. New inhibitors and mechanistic probes will be designed. Enzyme active sites and other aspects of tertiary structure will be modeled using the requested software. Polymers: Model phase diagrams for polymer blends will be generated for use in studies of phase separation kinetics and local segmental dynamics. Potential blends will be screened to focus on the systems with the greatest potential. Polymer characterization by NMR and modeling of pertinent thermodynamic, solution, and conformational data will be needed in the phase diagram calculations. Bioengineering: Studies on the generation of electrokinetic fields in bone will be enhanced by extension of the current studies to three dimensions. Prediction of field effects in whole bone will thus become possible. In terms of research training, we will target two communities: local and national. First, we will utilize this equipment in our existing undergraduate research training courses. Second, an Internet accessible resource will be established for undergraduate students doing chemical research both in our program and around the country. In this on-line "community," students can exchange research ideas, find useful information, and take part in Internet based undergraduate research poster sessions. The console for our QE-PLUS 300 MHz FT-NMR will be upgraded allowing access to stored data through an ethernet connection. For the molecular modeling and NMR data analysis, a Silicon Graphics and an IBM RS6000 workstation will be acquired. The Silicon Graphics workstation will be primarily for graphical modeling software, and the RS6000 will be used for the computationally intense programs as well as a host for the Internet service. Biosym's Modeling packages, Spartan Modeling software, and NMR software (Felix) will be the core analysis tools for the research components. List/mail and gopher servers will be used for the Internet service for undergraduate chemical research.

该提案的资金将大大加强正在进行的研究，本科生研究培训，并将通过提供高性能计算和信息基础设施设备为全国本科生化学研究社区提供互联网服务。所要求的设备将大大提高我们分析NMR数据的能力，并增加一个全新的计算和建模能力，直接用于我们的研究项目和研究培训活动。 PLU目前的研究使用该设备将集中在以下项目上。生物技术：在进行合成工作之前，将对假设的酶抑制剂进行建模和评估其潜在有效性。 将设计新的抑制剂和机理探针。 酶活性位点和三级结构的其他方面将使用所要求的软件进行建模。聚合物：将生成聚合物共混物的模型相图，用于相分离动力学和局部链段动力学的研究。将对潜在的混合物进行筛选，重点放在潜力最大的系统上。在相图计算中需要通过NMR和相关热力学、溶液和构象数据的建模来表征聚合物。生物工程：通过将目前的研究扩展到三维，将加强对骨中电动场产生的研究。因此，预测整个骨中的场效应将成为可能。 在研究培训方面，我们将针对两个社区：地方和国家。首先，我们将在现有的本科研究培训课程中使用这些设备。第二，将建立一个互联网访问资源，为本科生做化学研究，无论是在我们的计划和全国各地。在这个网上“社区”中，学生可以交流研究思想，查找有用的信息，并参加基于互联网的 本科生研究海报会议。 我们的QE-PLUS 300 MHz FT-NMR控制台将进行升级，允许通过以太网连接访问存储的数据。对于分子建模和NMR数据分析，将获得Silicon Graphics和IBM RS6000工作站。Silicon Graphics工作站将主要用于图形建模软件，RS6000将用于计算密集型程序以及互联网服务的主机。Biosym的建模软件包、Spartan建模软件和NMR软件（Felix）将成为研究组件的核心分析工具。列表/邮件和gopher服务器将用于本科化学研究的互联网服务。