Replacement of the Chemistry Computer System

该奖项由学术研究基础设施计划 将帮助牛津大学化学系 休斯顿获得了一个新的部门计算机系统。 领域 此次收购将影响的化学研究领域包括： 以下内容： 1. 肽问题的理论/计算方法 模拟设计和抗病毒核酸寡聚物。 2. 开发和应用强大的新方法， 描述多粒子系统的时间演化波包。 3. 晶体学确定的 结构和蛋白质动力学的研究 天冬氨酸转氨甲酰酶 4. 有机金属、固态和 生物化学领域。 5. 分子生物学领域若干问题的探讨 识别、结合和反应性。 %%% 微型超级计算机的使用为理论家提供了 计算性能相当于大型主机 电脑 理论化学计算给出了 的能量学和速率的定量描述 基本化学反应，也提供了定性的 了解影响化学品的基本因素 变化 这些研究中的大多数都是不可能的 在购买迷你超级计算机之前， 大型计算机的费用或所需的计算机时间将 已经被禁止了。

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.