CS-ROSETTA

A web portal for the 3D structure prediction of proteins

The CS-ROSETTA3 web portal allows structural biologists to model the 3D structure of proteins using only the 13CA, 13CB, 13C’, 15N, 1HA and 1HN NMR chemical shifts as input.

The CS-ROSETTA3 web portal is a service provided by the Bijvoet Center, at the University of Utrecht. The portal was developed under the WeNMR project and its operation is supported by the WestLife project and the EGI-Engage MoBrain competence center.

Access policy

The CS-ROSETTA3 portal requires registration on the WeNMR portal and registration in the enmr.eu VO using a valid X509 Grid certificate. Instructions are provided on the portal website.

CS-ROSETTA & EGI

The thousands of computational tasks operated in the back-end of CS-ROSETTA3 are powered by EGI’s High-Throughput Compute service.

The computing resources required to enable CS-ROSETTA are provided by the national e-Infrastructures of Belgium, France, Germany, Italy, the Netherlands, Poland, Portugal, Spain, UK, and other international organisations. Seven federated data centres have pledged 75 million hours of computing time and more than 50 TB storage capacity, ensuring the continuity of the CS-ROSETTA services:

INFN-PADOVA (Italy)
RAL-LCG2 (UK)
TW-NCHC (Taiwan)
SURFsara (The Netherlands)
NCG-INGRID-PT (Portugal)
NIKHEF (The Netherlands)
CESNET-MetaCloud Czech Republic)

More information

References

van der Schot et al. (2013). Improving 3D structure prediction from chemical shift data. Journal of Biomolecular NMR.
doi:10.1007/s10858-013-9762-6 

Wassenaar et al. (2012). WeNMR: Structural Biology on the Grid. Journal of Grid Computing. doi: 10.1007/s10723-012-9246-z.
(Full Text, Open Source)