Our work presents a Grid-based infrastructure that can enable biomolecular simulation data sharing across research labs. Raw and derived data include molecular dynamics atom trajectories and energies as a function of time. This would facilitate the development of new models (e.g. coarse-grain representations, force fields) and their assessment. Each data node is managed by the iBIOMES system, which creates a virtual data warehouse at the researcher's site by managing distributed file servers. The current implementation of iBIOMES offers a command-line interface that can be used to register simulation files into the system. An interactive web client is used to present simulation data to the researchers. External systems can query iBIOMES nodes through the Java API or the RESTful web service interface. Data queries are metadata-driven and supported by the iRODS framework. Using the caGrid toolkit, we will connect iBIOMES nodes together and enable federated queries across institutions.

Enabling biomolecular simulation data sharing across institutions using a Grid architecture

243rd National Meeting (2012)

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