iBIOMES: managing and sharing biomolecular simulation data in a distributed environment.
Publication
, Journal Article
Thibault, JC; Facelli, JC; Cheatham, TE
Published in: J Chem Inf Model
March 25, 2013
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.
Duke Scholars
Published In
J Chem Inf Model
DOI
EISSN
1549-960X
Publication Date
March 25, 2013
Volume
53
Issue
3
Start / End Page
726 / 736
Location
United States
Related Subject Headings
- User-Computer Interface
- Software
- Quantum Theory
- Medicinal & Biomolecular Chemistry
- Internet
- Information Dissemination
- Databases, Factual
- Data Mining
- Computer Systems
- Computer Simulation
Citation
APA
Chicago
ICMJE
MLA
NLM
Thibault, J. C., Facelli, J. C., & Cheatham, T. E. (2013). iBIOMES: managing and sharing biomolecular simulation data in a distributed environment. J Chem Inf Model, 53(3), 726–736. https://doi.org/10.1021/ci300524j
Thibault, Julien C., Julio C. Facelli, and Thomas E. Cheatham. “iBIOMES: managing and sharing biomolecular simulation data in a distributed environment.” J Chem Inf Model 53, no. 3 (March 25, 2013): 726–36. https://doi.org/10.1021/ci300524j.
Thibault JC, Facelli JC, Cheatham TE. iBIOMES: managing and sharing biomolecular simulation data in a distributed environment. J Chem Inf Model. 2013 Mar 25;53(3):726–36.
Thibault, Julien C., et al. “iBIOMES: managing and sharing biomolecular simulation data in a distributed environment.” J Chem Inf Model, vol. 53, no. 3, Mar. 2013, pp. 726–36. Pubmed, doi:10.1021/ci300524j.
Thibault JC, Facelli JC, Cheatham TE. iBIOMES: managing and sharing biomolecular simulation data in a distributed environment. J Chem Inf Model. 2013 Mar 25;53(3):726–736.
Published In
J Chem Inf Model
DOI
EISSN
1549-960X
Publication Date
March 25, 2013
Volume
53
Issue
3
Start / End Page
726 / 736
Location
United States
Related Subject Headings
- User-Computer Interface
- Software
- Quantum Theory
- Medicinal & Biomolecular Chemistry
- Internet
- Information Dissemination
- Databases, Factual
- Data Mining
- Computer Systems
- Computer Simulation