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. © 2013 American Chemical Society.
CITATION STYLE
Thibault, J. C., Facelli, J. C., & Cheatham, T. E. (2013). IBIOMES: Managing and sharing biomolecular simulation data in a distributed environment. Journal of Chemical Information and Modeling, 53(3), 726–736. https://doi.org/10.1021/ci300524j
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