A worldwide e-Infrastructure for NMR and structural biology

Getting started with MARS

The MARS software performs automatic backbone assignment of 13C/15N labeled proteins and is applicable to a wide variety of NMR data, including RDCs.

  • Its advanced features compare favorably with other assignment tools and include: 
  • simultaneous optimization of the local and global quality of assignment to minimize propagation of initial assignment errors and thus providing robustness against missing chemical shift information; applicable to proteins above 15 kDa using only Ca and Cb chemical shift information with connectivity thresholds as high as 0.5 ppm; 
  • applicable to proteins with very high degeneracy such as partially or fully unfolded proteins;  
  • combination of the secondary structure prediction program PSIPRED with statistical chemical shift distributions, which were corrected for neighboring residue effects, to improve identification of likely positions in the primary sequence; 
  • assessment of the reliability of fragment mapping by performing multiple assignment runs with noise-disturbed chemical shifts. 

Registration and a valid Grid certificate are needed to use the service. Its interface is similar to the Cyana interface: after uploading peak lists a file containing assigned chemical shifts is downloaded after job has finished. 

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Cite WeNMR/WestLife

 
Usage of the WeNMR/WestLife portals should be acknowledged in any publication:
 
"The FP7 WeNMR (project# 261572) and H2020 West-Life (project# 675858) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure and DIRAC4EGI service with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, RAL-LCG2, TW-NCHC, SURFsara and NIKHEF, and the additional support of the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, South Africa, Malaysia, Taiwan and the US Open Science Grid."
 
And the following article describing the WeNMR portals should be cited:
Wassenaar et al. (2012). WeNMR: Structural Biology on the Grid.J. Grid. Comp., 10:743-767.

EGI-approved

The WeNMR Virtual Research Community has been the first to be officially recognized by the EGI.

European Union

WeNMR is an e-Infrastructure project funded under the 7th framework of the EU. Contract no. 261572

WestLife, the follow up project of WeNMR is a Virtual Research Environment e-Infrastructure project funded under Horizon 2020. Contract no. 675858

West-Life