Replacement of the Chemistry Computer System

更换化学计算机系统

• 批准号: 9214348
• 负责人: B. Montgomery Pettitt
• 金额: $ 20万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-08-15 至 1993-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9214348&HistoricalAwards=false
• 关键词: Replacement; Chemistry; Computer; System

This award from the Academic Research Infrastructure Program will help the Department of Chemistry at the University of Houston acquire a new departmental computer system. The areas of chemical research that the acquisition will impact are the following: 1. Theoretical/computational approach to problems in peptide mimetic design and antiviral nucleic acid oligomers. 2. Development and application of powerful new methods for time-evolving wavepackets describing multiparticle systems. 3. The refinement of crystallographically determined structures using XPLOR and studies of protein dynamics on aspartate transcarbamylase. 4. Reaction dynamics in organometallic, solid-state and biological areas of chemistry. 5. Exploration of several problems in the areas of molecular recognition, binding and reactivity. %%% The use of mini-supercomputers provides theoreticians with computing performance equal to that of large mainframe computers. Theoretical chemistry computations give a quantitative description of the energetics and rates of elementary chemical reactions and also provide a qualitative understanding of the fundamental factors governing chemical changes. Most of these studies would not have been possible before the acquisition of the mini-supercomputer because the cost of mainframe computers or the computer time required would have been prohibitive.

这项来自学术研究基础设施项目的奖项将帮助休斯顿大学化学系获得新的系级计算机系统。收购将影响的化学研究领域如下：1.多肽问题的理论/计算方法模拟设计和抗病毒核酸低聚物。2.发展和应用描述多粒子系统的时间演化波包的新方法。3.天冬氨酸氨基转移酶晶体结构的XploR精细化和蛋白质动力学研究。4.有机金属、固态和生物化学领域的反应动力学。5.探讨了分子识别、结合和反应中的几个问题。微型超级计算机的使用为理论家提供了与大型大型计算机相同的计算性能。理论化学计算给出了基本化学反应的能量和速率的定量描述，也提供了对控制化学变化的基本因素的定性理解。在获得微型超级计算机之前，这些研究中的大多数都是不可能的，因为大型计算机的成本或所需的计算机时间将是令人望而却步的。