A worldwide e-Infrastructure for NMR and structural biology

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WeNMR workshop@ISMAR2013 Rio de Janeiro

18th ISMAR Meeting 2013

WeNMR Workshop @ ISMAR2013 (see also http://www.ismar2013.net)

This workshop will provide a general introduction to grid computing and the We-NMR services currently available through the We-NMR virtual research community portal (WeNMR), with emphasis on structure calculation and refinement with AMBER, analysis of SAXS data for complexes with MAXOCC and docking with HADDOCK.

The objective of WeNMR is to optimize and extend the use of NMR and SAXS research infrastructures through the implementation of an e-infrastructure in order to provide the user community with a platform integrating and streamlining the computational approaches necessary for NMR and SAXS data analysis and structural modeling. WeNMR allows groups lacking the resources to add NMR and SAXS to their toolbox, as well as dedicated NMR groups to improve their standard from basic practice towards cutting-edge research.

  • Expected number of participants: 30
  • Application: Candidates should submit an email to wenmrrio@gmail.com containing a short CV and a letter stating their research interests and the impact they expect this workshop will have on their research.
  • Application dead line: March 18th, 2013
  • Participants should have experience with Linux and are asked to bring their own laptop with at least 8Gb of free space on disk

Tentative Program

May 19, 2013    We-NMR Workshop
8:30 - 8:45    Opening - Introduction to WeNMR
8:45 - 10:15    Practical session 1: Structure Calculation - AMBER
10:15 - 10:30    Coffee Break
10:30 - 12:00    Practical session 2: Conformational space of complexes
from SAXS data - MAXOCC
12:00 - 13:00    Lunch
13:00 - 15:00    Practical session 3: Docking with HADDOCK


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