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

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，为全国本科化学研究社区提供互联网服务。所要求的设备将大大提升我们分析核磁共振数据的能力，并为我们的研究项目和研究培训活动直接使用添加一个全新的计算和建模能力。在PLU目前的研究中使用这些设备将集中在以下项目上。生物技术：在进行合成工作之前，假设的酶抑制剂将被建模并评估其潜在有效性。新的抑制剂和机械探针将被设计出来。酶活性位点和三级结构的其他方面将使用所要求的软件建模。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段动力学的研究。将筛选潜在的混合物，重点关注具有最大潜力的系统。在相图计算中，需要通过核磁共振和相关热力学、溶液和构象数据的建模来表征聚合物。生物工程：将目前的研究扩展到三维，将加强对骨中电动力场产生的研究。因此，预测整个骨骼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生研究训练课程中使用这些设备。第二，将为本专业和全国各地从事化学研究的本科生建立一个可访问的互联网资源。在这个在线“社区”中，学生可以交换研究想法，找到有用的信息，并参加基于互联网的本科研究海报会议。我们的QE-PLUS 300 MHz FT-NMR控制台将升级，允许通过以太网连接访问存储的数据。对于分子建模和核磁共振数据分析，将获得Silicon Graphics和IBM RS6000工作站。硅图形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。本科化学研究的互联网服务将使用列表/邮件和gopher服务器。

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.