MRI: Acquisition of a Computer Cluster for Research, Research Training, and Teaching

在主要研究仪器（MRI）项目的支持下，霍普学院化学系与卡尔顿学院、马卡莱斯特学院和古斯塔夫斯·阿道夫斯学院合作，将获得一个100个处理器/50个节点的计算机集群。该设备将用于以下领域：a)小分子的非调和势能面研究；b)原子模拟模拟CO2， N2和CH4在沸石中的吸附，以确定沸石的最佳结构，以选择性分离不同的气体；C)在跨膜蛋白的时间分辨荧光研究中，通过分子动力学计算来模拟附着在蛋白质上的荧光标签的运动；D)量子化学、主方程模拟和变分过渡态理论，研究对对流层化学有重大影响的羰基氧化物和乙烯基自由基的各种反应；e)生物活性小分子的构象动力学及其共振拉曼光谱模型。一组快速、现代化的计算机工作站对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”还可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持最先进的并行处理应用的研究。这些研究将对包括生物化学和大气化学在内的许多领域产生重大影响。

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at Hope College, in collaboration with Carleton College, Macalester and Gustavus Adolphus College, will acquire a 100-processor/50-node computer cluster. This equipment will be used in the following: a) investigations on the anharmonic potential energy surfaces of small molecules; b) atomistic simulations to model the adsorption of CO2, N2, and CH4 in zeolites to determine the optimum zeolite structure for selective isolation of different gases; c) molecular dynamics calculations to model the motion of fluorescent tags attached to proteins in time-resolved fluorescence studies of transmembrane proteins; d) quantum chemistry, master equation simulations, and variational transition state theory to study various reactions of carbonyl oxides and vinyl radicals that have significant impact on the chemistry of the troposphere; and e) conformation dynamics of small biologically active molecules and to model their resonance Raman spectra. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and atmospheric chemistry.