PURCHASE OF SGI WORKSTATIONS AND MULTIPROCESSOR SERVER

要求支持一个新的工作站集群，以满足UCI化学系九个由美国国立卫生研究院资助的教师及其研究小组的计算需求。该集群由一个多处理器服务器和六个Silicon Graphics O2 R1200工作站组成，并配有分子建模软件。美国国立卫生研究院支持的需要计算资源的研究项目有：1)生物聚合物和模型系统的结构建模：多糖的结构和动力学建模；通过活性位点建模和文库检索设计新的磷酸酶抑制剂预测和理解人工β -薄片的结构；肺表面活性剂蛋白的结构和动力学建模。最后一个是尚未得到NIH支持的新雇员。2)有机反应性和选择性预测：设计多种新型立体选择性反应；合成复杂的天然产物和其他生物和药物目标。这里所描述的美国国立卫生研究院支持的研究项目的数量和广度都很大。虽然大多数研究人员主要是实验人员，但重要的计算工作是所有这些项目的关键组成部分。研究人员依靠一个集中的设施来最有效地利用CPU和图形资源，在大量的研究人员中，他们主要是实验人员，因此是间歇性的用户，并节省成本。一台重要的多处理器计算机将使我们目前无法进行的大规模计算成为可能。UCI强大的化学理论团队，拥有计算化学专业知识的博士化学家分子建模设施经理，以及致力于培养建模方法的研究生研究人员，这些研究人员使我们现有的共享计算资源非常有价值。现有的硬件正在变得过时，新的硬件已经成为迫切需要。UCI通过设施经理的薪水，为卓越的计算化学研究和指导做出了重要的长期资助承诺。

Support for a new workstation cluster is requested to meet the computing needs of nine NIH-funded faculty and their research groups in the Department of Chemistry at UCI. The cluster consists of a multi- processor server and six Silicon Graphics O2 R1200 workstations with molecular modeling software. NIH-supported research projects for which the requested computing resources is needed are: 1) Structural modeling of biopolymers and model systems: Modeling the structure and dynamics of polysaccharides; design of new phosphatase inhibitors through active-site modeling and library searching; predicting and understanding the structure of artificial beta-sheets; modeling structure and dynamics of pulmonary surfactant proteins. The last is a new hire who does not yet have NIH support. 2) Prediction of organic reactivity and selectivity: Design of a variety of new stereoselective reactions; synthesis of complex natural products and other targets of biological and pharmaceutical interest. The number and breadth of the NIH-supported research projects described herein are large. While most of the researchers are primarily experimentalists, significant computational work is a key component of all of these projects. Researchers rely on a centralized facility for most effective utilization of CPU and graphics resources among a large number of researchers who are primarily experimentalists and thus intermittent users, and for cost savings. A significant multi-processor computer will allow larger scale calculations currently inaccessible to us. The strong Chemistry theory group at UCI, a Molecular Modeling Facility Manger who is a Ph.D. chemist with computational chemistry expertise, and a commitment to training graduate researchers in modeling methods who have made our existing shared computing resources extremely valuable. Existing hardware is becoming obsolete and new hardware has become an urgent need. UCI has made a significant long-term funding commitment to excellence in computational chemistry research and instructions through the salary of the Facility Manager.