MRI: Acquisition of a High Performance CPU-GPU Computer Cluster for Scientific Computing at U Sciences

有了这项来自重大研究仪器计划的奖项，费城科学大学的普雷斯顿摩尔教授及其同事Michael Bruist、Randy Zauhar、Vojislava Pophristic和Zhijun Li将获得一个高性能的CPU-GPU计算机集群。该提案旨在加强各级的研究、培训和教育，特别是在以下领域：（a）粗粒分子动力学模型，以研究复杂的界面系统，如固/液界面和蛋白质/脂质系统;（B）预测芳酰胺折叠体结构的方法和参数，以帮助设计折叠体;（c）用于计算机辅助药物设计（CADD）的分子数据库和网络可访问界面;（d）具有低序列同一性的膜蛋白的同源建模;和（e）RNA环中的非规范碱基对和蛋白质构象变化的作用-化学家和生物化学家使用计算机系统和计算机集群来研究化学反应和化学物质和材料的性质，理论模型和程序。计算机计算通常沿着实验数据，用于模拟和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。该资源将用于研究和本科生和研究生的课程工作，以及教师培训他们在计算化学方法与现代计算机系统。与Y-Carbon等当地行业的合作将加强纳米材料的设计制造，这对改善美国先进材料的制造基础至关重要。此外，费城高中和社区的外展计划，主要是由代表性不足的群体组成，也将使用集群。

With this award from the Major Research Instrumentation Program, Professor Preston Moore from University of the Sciences in Philadelphia and colleagues Michael Bruist, Randy Zauhar, Vojislava Pophristic and Zhijun Li will acquire a high performance CPU-GPU computer cluster. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) coarse grain molecular dynamics models to investigate complex interfacial systems such as solid/liquid interface and protein/lipid systems; (b) methodology and parameters for the prediction of arylamide foldamer structure to aid the design of foldamers; (c) molecular database and web accessible interface for computer aided drug design (CADD); (d) homology modeling of membrane proteins with low sequence identity; and (e) noncanonical base pairs in RNA loops and the role of conformational changes in protein-DNA complexes.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate and graduate students as well as faculty training them in computational chemistry methodology with a modern computer system. Collaborations with local industries such as Y-Carbon will enhance the manufacturing of nanomaterials by design, which is essential to improving the U.S. manufacturing base of advanced materials. In addition, outreach programs for Philadelphia high schools and the community, which is predominately composed of underrepresented groups, will also use the cluster.