Purchase of Departmental Beowulf Cluster for Computational Chemistry

在化学研究仪器和设施(CRIF)计划的支持下，宾夕法尼亚大学化学系将获得一个用于计算化学的部门Beowulf集群。该设备将加强下列领域的研究：a)聚硼烷催化和配位化学(Sneddon)；b)组合蛋白质设计和蛋白质折叠的计算方法(SAVEN)；c)不对称合成配体的开发计算方法(Kozlowski)；d)阴离子溶剂化壳层中水分子的动力学(Klein)；e)结构和构象变化在生物电子和离子传输中的作用(Blasie)；f)合金化学与金属玻璃形成的关联(RAPPE)。一组快速的现代计算机工作站对于满足活跃研究部门的计算需求至关重要。这种“计算机网络”还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，并支持对最先进的并行处理应用程序的研究。这些研究将在许多领域产生重大影响，包括开发更高效的催化剂、生物化学和材料科学。

With support from the Chemistry Research Instrumentation and Facilities (CRIF) Program, the Department of Chemistry at the University of Pennsylvania will acquire a Departmental Beowulf Cluster for Computational Chemistry. This equipment will enhance research in the following areas: a) polyborane catalysis and coordination chemistry (Sneddon); b) computational methods for combinatorial protein design and protein folding (Saven); c) computational methods in the development of ligands for asymmetric synthesis (Kozlowski); d) dynamics of water molecules in anion solvation shells (Klein); e) the role of structure and conformational change in biological electron and ion transport (Blasie); and f) correlating alloy chemistry with metallic glass formation (Rappe).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 number of areas, including development of more efficient catalysts, biochemistry and materials sciences.