SCI: NMI Development: The Computational Chemistry Prototyping Environment

该提案通过提供额外的资源和发展动态可配置的用户界面，扩展了以前的工作，结合动态工作流程与计算化学软件的互操作。由此产生的耦合能力，交互式引导和自适应资源连接，使创造性的工作流策略的实时建设。 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，动态绑定到服务和新的应用程序，工作流探索和出版，以及适应各种计算选项。 该提案的总体目标是开发一种创新的网格架构，将实时应用程序、数据和干预以及数据和图像存储库的计算后分析和建模规定结合起来。拟议的信息技术（IT）的研究预计将有广泛的影响计算（生物）化学/生物物理学研究社区和知识基础的方法使用和开发的实际问题。

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.