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BioSimGrid: Applications, performance and infrastructure.
Introduction
In computational biomolecular research, large amounts of simulation data are generated to capture the motion of proteins. These massive simulation data can be analysed in a number of ways to reveal the biochemical properties of the proteins.
The legacy way of storing these data (usually in the laboratory where the simulations have been run) often hinders a wider sharing and easier cross-comparison of simulation results. The data is commonly encoded in a way specific to the simulation package that produced the data and can only be analysed with tools developed specifically for that simulation package.
The BioSimGrid framework seeks to provide a solution to these challenges by providing a scripting and web environment where users can deposit their data and reuse it for analysis. BioSimGrid tools manage the multiple storage locations transparently to the users and provide a set of retrieval and analysis tools for processing the data in a convenient and efficient manner.
The data are accessed through a well-documented API and stored in a common format, thus enabling cross trajectory comparison and data exchange. The BioSimGrid plugin architecture enables import-parsers and export-formatters for any format to be included.
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