Info
NMRbox is a cloud-based virtual computing platform providing 150+ pre-configured NMR software packages as a Platform-as-a-Service. Developed at UConn Health (Farmington, CT) by Jeffrey Hoch’s group. Free for non-profit users. NIH-supported Biomedical Technology Research Resource (BTRR). Part of the NMRhub ecosystem alongside BMRB and NAN (Network for Advanced NMR).
NMRhub ecosystem
NMRhub (nmrhub.org) provides single sign-on access to three resources:
- NAN (Network for Advanced NMR): NSF-funded, links 20+ spectrometers from UConn, UW-Madison, UGA including first open-access 1.1 GHz instruments in North America
- NMRbox (nmrbox.org): NIH-funded computing platform
- BMRB (bmrb.io): NIH-funded data repository
All three are led by Jeffrey Hoch at UConn Health. This concentration of NMR infrastructure under one PI is a significant governance feature.
People
| Name | Role | Affiliation |
|---|---|---|
| Jeffrey Hoch | PI | UConn Health |
| Adam Schuyler | Co-PI, platform lead | UConn Health |
| Michael R. Gryk | Co-PI | UConn Health |
| Hamid Eghbalnia | Co-PI | UConn Health |
| Frank Delaglio | Co-PI (NMRPipe developer) | NIST / UConn Health |
| Mark Maciejewski | Key developer | UConn Health |
| Kumaran Baskaran | Staff | UConn Health |
| Jonathan R. Wedell | Staff | UConn Health |
Funding
- NIH/NIGMS P41-GM111135 (BTRR grant)
- NSF (NAN midscale infrastructure)
- DOE (UConn HPC infrastructure)
Key Relationships
- Jeffrey Hoch also leads BMRB — NMRbox and BMRB share staff (Kumaran Baskaran, Jonathan R. Wedell, Hamid Eghbalnia)
- Includes NMRPipe (Frank Delaglio), SPARKY, CCPN software, XPLOR-NIH, and many others
- Collaboration with CCPN (Ernest Laue, Cambridge)
- Workflow metadata harvester facilitates depositions to BMRB
- CS-Rosetta service runs on NMRbox/UConn compute cluster
Model for DiffUSE?
NMRbox’s approach of providing a pre-configured cloud computing environment with community software, integrated with a data repository (BMRB), is potentially a model for DiffUSE’s own compute infrastructure vision.
Key Reference
Maciejewski et al., Biophys J 112, 1529-1534 (2017)