SCI: NMI Development: The Computational Chemistry Prototyping Environment

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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.