SCI: NMI Development: The Computational Chemistry Prototyping Environment

SCI：NMI 开发：计算化学原型环境

• 批准号: 0438430
• 负责人: Kim Baldridge
• 金额: $ 100万
• 依托单位: University of California-San Diego
• 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: 2004-10-01 至 2007-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0438430&HistoricalAwards=false
• 关键词: SCI; NMI; Development; Computational; Chemistry

The proposal extends previous work in combining dynamic workflows for interoperations with computational chemistry software by providing additional resources and evolving a dynamically configurable user interface. The resulting coupled capability for interactively steered and adaptive resource connection enables real-time construction of creative workflow strategies. The resulting computational chemistry and prototyping environment (CCPE) encompasses interactive application space, dynamic binding to services and new applications, workflow exploration and publication, and accommodation to a variety of compute options. The overall objective of this proposal is the development of an innovative grid architecture integrating real-time applications, data and intervention, and provisions for post-computing analysis and modeling of data and image repositories. The proposed information technology (IT) research is expected to have broad impact on the computational (bio)chemistry/biophysics research communities and knowledge base in terms of methods usage and development for practical problems.

该提案通过提供额外的资源和发展一个动态可配置的用户界面，扩展了之前将互操作的动态工作流与计算化学软件相结合的工作。由此产生的交互式引导和自适应资源连接的耦合能力使创造性工作流策略的实时构建成为可能。由此产生的计算化学和原型环境（CCPE）包括交互式应用程序空间、对服务和新应用程序的动态绑定、工作流探索和发布，以及对各种计算选项的适应。本提案的总体目标是开发一种集成实时应用、数据和干预的创新网格体系结构，并为数据和图像存储库的计算后分析和建模提供支持。拟议的信息技术（IT）研究预计将对计算（生物）化学/生物物理学研究界和知识库在实际问题的方法使用和开发方面产生广泛的影响。