Acquisition of Large-scale Parallel Computational Resources for Biological and Materials Modeling

获取用于生物和材料建模的大规模并行计算资源

• 批准号: 0420870
• 负责人: Mark Tuckerman
• 金额: $ 37.46万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-09-01 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0420870&HistoricalAwards=false
• 关键词: Acquisition; Large; scale; Parallel; Computational

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at New York University will acquire large-scale parallel computational resources for biological and materials modeling. This equipment will enhance research in a number of areas including a) the application of novel conformational sampling tools to protein structure prediction; b) modeling of DNA polymerase mechanisms; c) studies of metalloenzyme mechanisms; d) analysis of protein-ligand binding; e) accurate treatment of hydrogen-bond dynamics in supramolecular complexes; f) materials design for proton-exchange membranes; g) computationally aided design of novel RNAs; and h) development of linear scaling electronic structure algorithms. 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 materials science.

在主要研究仪器（MRI）计划的支持下，纽约大学化学系将获得用于生物和材料建模的大规模并行计算资源。该设备将加强多个领域的研究，包括：a）新型构象采样工具在蛋白质结构预测中的应用； b) DNA聚合酶机制的建模； c) 金属酶机制研究； d) 蛋白质-配体结合分析； e) 超分子复合物中氢键动力学的精确处理； f) 质子交换膜的材料设计； g) 新型RNA的计算辅助设计； h) 线性缩放电子结构算法的开发。 快速、现代化的计算机工作站集群对于满足活跃研究部门的计算需求至关重要。这样的“计算机网络”还充当新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。这些研究将在生物化学和材料科学等广泛领域产生重大影响。