Acquisition of a 64-Processor 64-Bit Parallel Computer Cluster

在重大研究仪器（MRI）计划的支持下，费城科学大学化学和生物化学系将获得一个64处理器64位并行计算机集群。这一设备将加强若干领域的研究，包括研究：（a）电解质溶液的结构和动力学性质，以更好地了解笼形物形成等复杂过程;（B）蛋白质-DNA复合物中结构和构象变化的作用;（c）发展从头算方法，使NMR化学位移能够用作结构限制的来源; d）分子和小肽与单层囊泡和脂质双层的结合及其对载脂蛋白E结合行为和动脉粥样硬化的影响;以及e）基于计算机的药物设计系统的开发。 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”也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，并支持并行处理的最先进应用的研究。这些研究将在许多领域产生重大影响，特别是生物化学和药物化学。

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry and Biochemistry at the University of the Sciences in Philadelphia will acquire a 64-processor 64-bit parallel computer cluster. This equipment will enhance research in a number of areas including studies on a) the structural and dynamical properties of electrolyte solutions to better understand complex processes such as clathrate formation; b) the role of structure and conformation changes in protein-DNA complexes; c) development of ab initio based methods that will allow NMR chemical shifts to be used as sources of structural constraints; d) the binding of molecules and small peptides to unilamellar vesicles and lipid bilayers and their impact on apolipoprotein E binding behavior and atherosclerosis; and e) the development of a computer-based drug design system. 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, especially biochemistry and medicinal chemistry.