A worldwide e-Infrastructure for NMR and structural biology

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ASDP is an automated NMR NOE assignment engine. It uses a distinct bottom-up topology-constrained approach for iterative NOE interpretation and generates 3D structures of the protein that is as close to the true structure as possible.ASDP first builds an initial chain fold based on intraresidue and sequential NOESY data, characteristic NOE patterns of secondary structures, including helical medium-range NOE interactions and interstrand beta-sheet NOE interactions, and unambiguous long-range NOE interactions, based on chemical shift matching and NOESY spectral symmetry considerations. "Ambiguous constraints" are not used in the initial structure calculations.ASDP generates distance constraint lists and utilizes the program Xplor for 3D structure generation. DP scores are calculated for all intermediate models. Only the top models with highest DP scores and lowest conformational energy (XPLOR) values are selected for iterative NOE analysis. After two cycles of model generation with XPLOR and model selection with DP filter, NOESY cross peaks are iteratively assigned using the intermediate 3D structures and contact maps, together with knowledge of high-order topology constraints of alpha-helix and beta-sheet packing geometries. Using a DP filter for model selection improves the accuracy of the selected intermediate structures for iterative NOE analysis and therefore improves the accuracy of NOESY crosspeak assignments and final models.



Precomputed results (zip file) *


Fill in the fields below and click submit.  
Protein Name: *
Email: *
Model Builder: Xplor
Number of Cycles:
Dihedral Constraints:
3D C13 aro
d2O Solution
3D C13 ali
d2O Solution
Water suppr: ppm-ppm
d2O Solution
Water suppr: ppm-ppm
d2O Solution
Water suppr: ppm-ppm
* Required parameters


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Cite WeNMR/WestLife

Usage of the WeNMR/WestLife portals should be acknowledged in any publication:
"The FP7 WeNMR (project# 261572), H2020 West-Life (project# 675858) and the EOSC-hub (project# 777536) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, 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, 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.


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