iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment

JC Thibault and JC Facelli and TE Cheatham, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 53, 726-736 (2013).

DOI: 10.1021/ci300524j

Biomolecular simulations, which were once batch queue or compute limited, have now become data analysis and management limited. In this paper we introduce a new management system for large biomolecular simulation and computational chemistry data sets. The system can be easily deployed on distributed servers to create a mini-grid at the researcher's site. The system not only offers a simple data deposition mechanism but also a way to register data into the system without moving the data from their original location. Any registered data set can be searched and downloaded using a set of defined metadata for molecular dynamics and quantum mechanics and visualized through a dynamic Web interface.

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