NSF Grand Challenge Application Group for Computational Biomolecular Design

NSF 计算生物分子设计大挑战应用组

• 批准号: 9217374
• 负责人: L. Ridgway Scott
• 金额: $ 301.8万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-10-01 至 1998-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9217374&HistoricalAwards=false
• 关键词: NSF; Grand; Challenge; Application; Group

The Grand Challenge Application Groups competition provides one mechanism for the support of multidiscipinary teams of scientists and engineers to meet the goals of the High Performance Computing and Communications (HPCC) Initiative in Fiscal Year 1992. The ideal proposal provided not only excellence in science: focussed problem with potential for substantial impact in a critical area of science and engineering) but also significant interactions between scientific and computational activities, usually involving mathematical, computer or computational scientists, that would have impact in high-performance computational activity beyond the specific scientific or engineering problem area(s) or discipline being studied. In the award to Scott, McCammon, Glowinski, and Pettitt, the research will resolve several issues that will enable high-performance computing to solve critical problems in biomolecular design. The most obvious problem relates to the difficulty in using advanced computer architectures. Secondly, new algorithms (mathematical and computer science-based) and methods (physical science-based) are needed to solve problems with reasonable efficiency. Finally, detailed understanding of what types of problems can be treated with vastly improved computing resources is needed to guide and provoke the development of both algorithms and software. The grand challenge problem motivating the computational research include thermodynamic cycle perturbation theory applied to ligand-binding proteins and Poisson-Botzman/Brownian dynamics applied to protein design. The award will support postdoctoral associates, graduate students, and the purchase of a high performance computing system.

Grand Challenge应用程序组竞赛提供 一个支持多学科小组的机制， 科学家和工程师，以实现高性能 1992财政年度计算机和通信（HPCC）倡议。 理想的建议不仅提供了卓越的科学： 重点问题，有可能在一个 科学和工程的关键领域），但也很重要 科学和计算活动之间的相互作用， 通常涉及数学、计算机或计算 科学家，这将对高性能 计算活动超出了特定的科学或 工程问题领域或正在研究的学科。 在 授予斯科特，麦卡蒙，Glowinski和佩蒂特，研究将 解决几个问题，实现高性能计算 来解决生物分子设计中的关键问题。 最 一个明显的问题是， 计算机体系结构 其次，新的算法（数学和 计算机科学为基础的）和方法（物理科学为基础的）是 需要以合理的效率解决问题。 最后， 详细了解哪些类型的问题可以治疗 随着计算资源的极大改善，需要指导和 促进算法和软件的发展。 大 激发计算研究的挑战性问题包括 热力学循环微扰理论应用于配体结合 蛋白质和蛋白质的Poisson-Botzman/Brownian动力学 设计 该奖项将支持博士后助理，研究生 学生，并购买高性能计算系统。