MDRepo: An Open Data Warehouse for Molecular Dynamics Simulations
Author Information
Author(s): Roy Amitava, Ward Ethan R. Ken, Choi Illyoung, Cosi Michele, Edgin Tony, Hughes Travis S, Islam Md Shafayet, Khan Asif M, Kolekar Aakash R., Rayl Mariah, Robinson Isaac R., Sarando Paul, Skidmore Edwin, Swetnam Tyson L, Wall Mariah, Xu Zhuoyun, Yung Michelle L, Merchant Nirav, Wheeler Travis J
Primary Institution: University of Arizona
Conclusion
MDRepo provides a centralized, open-access repository for community-contributed molecular dynamics simulations, facilitating data sharing and analysis.
Supporting Evidence
- MDRepo is built on the open-source CyVerse research cyber-infrastructure.
- MDRepo aims to store millions of simulations, potentially reaching tens of petabytes in size.
- The repository allows for community contributions, improving data availability and reducing redundant research efforts.
- Data stored in MDRepo is released under the Creative Commons Attribution 4.0 International License.
Takeaway
MDRepo is like a big library where scientists can store and share their computer simulations of proteins, making it easier for everyone to learn from each other's work.
Methodology
MDRepo allows users to upload and download molecular dynamics simulations through a web interface and command-line tool, ensuring standardized metadata and high throughput data access.
Limitations
The repository currently only accepts simulations with trajectory files no larger than 25GB and does not yet support specialized simulation methods.
Digital Object Identifier (DOI)
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