We are developing an integrated framework for accessing grid resources that supports scientific exploration, workflow capture and replay, and a dynamic services-oriented architecture. The framework, called GEMSTONE for “grid enabled molecular science through online networked environments”, provides researchers in the molecular sciences with a tool to discover remote grid application services and compose them as appropriate to the chemical and physical nature of the problem at hand. The initial set of application services to date include molecular quantum and classical chemistries (GAMESS, APBS, Polyrate), along with supporting services for visualization (QMView), databases, auxillary chemistry services, as well as documentation and education materials.
This presentation will focus on the technologies used to build the GEMSTONE frontend: a rich-client application built using the Mozilla framework that provides access to remote registries for application discovery using RSS, dynamically loaded user interfaces using XUL, and visualization services (both local and remote) using SVG, Flash, and OPENGL. The GEMSTONE frontend supports the GSI-based secure web services infrastructure being created by the National Biomedical Computation Resource (NBCR), an NIH funded center at UCSD, and supports the Grid Account Management Architecture (GAMA) for credential management. The remote web services support large-scale clusters for parallel and high-throughput jobs and provide science-oriented strong datatypes for semantic composition. Finally, GEMSTONE adds a workflow composition tool, based on the Informnet engine, that composes existing web services into workflows that are accessible as new Web services.