GEMSTONE: GRID ENABLED MOLECULAR SCIENCE THROUGH ONLINE NETWORKED ENVIRONMENTS

The life sciences have entered a new era defined by large multi-scale efforts conducted by interdisciplinary teams, with fast evolving technologies. Ramifications of these changes include accessibility of diverse applications as well as vast amounts of data, which need to be processed and turned into information and new knowledge. Accessibility via a multitude of clients, and ability to enable composition of data and applications in novel ways for facilitating innovation across an interdisciplinary group of scientists is most desirable. However, issues of diverse data formats and styles must be addressed to enable seamless interoperability. Adding Web service wrappers alleviates many problems because communication is by use of strongly typed data defined using XML schemas. Workflow tools can then mediate the flow of data between applications and compose them into meaningful scientific pipelines. This work describes the development of an integrated framework for accessing grid resources that supports scientific exploration, workflow capture and replay, and a dynamic services oriented architecture. The framework, Grid-Enabled Molecular Science through Online Networked Environments, GEMSTONE, 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 applications services to date includes molecular quantum and classical chemistries together with supporting services for visualization, databases, auxiliary chemistry services, as well as documentation and educational materials.