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

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• 作者：Julien C. Thibault ; Julio C. Facelli ; Thomas E. Cheatham ; III
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2013
• 出版时间：March 25, 2013
• 年：2013
• 卷：53
• 期：3
• 页码：726-736
• 全文大小：561K
• 年卷期：v.53,no.3(March 25, 2013)
• ISSN：1549-960X

文摘

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鈥檚 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.