Incorporation of middleware and grid technologies to enhance usability in Computational Chemistry applications

High performance computing, storage, visualization, and database infrastructures are increasing in complexity as scientists move towards grid-based computing. This evolution of computing infrastructure has the effect of pushing breakthrough computational capabilities beyond the reach of domain scientists. In this work, we discuss a workflow management system that allows portal construction that is fully integrated with emerging grid standards but can be dynamically reconfigured. By defining an XML schema to describe both resources, application codes and interfaces, we will enable a “pluggable” event-driven model where grid-enabled services can be composed to form elaborate pipelines of simulation, and visual analysis.