Molecular Dynamics Calculations of Proteins on a "Hypercube"Machine

“超立方体”机器上蛋白质的分子动力学计算

• 批准号: 8914324
• 负责人: Jan Hermans
• 金额: $ 5.8万
• 依托单位: University of North Carolina at Chapel Hill
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-12-15 至 1991-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8914324&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Calculations; Proteins; Hypercube

The development of molecular dynamics techniques and their application to proteins has created demands for computing time that are demonstrably not being met by presently available resources. Highly parallel computers offer an opportunity to satisfy this need economically, but so far this potential has not been realized. This work will develop software modifications for doing molecular dynamics of peptides and proteins, optionally in solution, and specifically with options for computing free energy differences. This development shall take place on a 24-node parallel computer, the newly announced "Chemputer", a parallel machine with hypercube architecture. The machine will be delivered with efficient software for molecular dynamics. The plan is to adapt this software to perform the most "modern" calculations. These extensions will be made generally available.

分子动力学技术的发展及其应用 蛋白质的应用对计算时间提出了要求 目前可用的资源显然无法满足这些需求， 资源 高度并行的计算机提供了一个机会， 经济上满足了这一需求，但到目前为止，这种潜力还没有 实现了。 这项工作将开发软件修改做分子 肽和蛋白质的动力学，任选地在溶液中，和 特别是计算自由能差的选项。 该开发将在24节点并行计算机上进行， 新宣布的“Chemputer”，一种并行机器， 超立方体结构 机器将与 高效的分子动力学软件 我们的计划是 这个软件执行最“现代”的计算。 这些 扩展将普遍提供。