A worldwide e-Infrastructure for NMR and structural biology

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WeNMR Workshop - Computational aspects of the joint use of SAXS and NMR




We shall discuss the ways of integrating SAXS and NMR in the daily routine of structural biologists and define the computational needs for the broader integration. Emphasis is put on the methodological developments and on advanced computational tools including grid computing and remote experiments.

CERM Conference Room, Centro di Risonanze Magnetiche - University of Florence
Via L. Sacconi 6
50019 Sesto Fiorentino, ITALIA
Map to CERM: http://goo.gl/Hi3zB

Registration: Sign ups are closed.

Registration deadline: May, 15th, 2011

Registration fee: €60 (includes lunch and refreshments)

Number of external participants: 25 (selection on first come, first served basis)


  • Alexandre Bonvin (Utrecht University)
  • Geerten W. Vuister (Radboud University Nijmegen)
  • Antonio Rosato  (CERM, Florence)
  • Claudio Luchinat (CERM, Florence)
  • Daniel Franke (EMBL, Hamburg)
  • Dmitri Svergun  (EMBL, Hamburg) 



Scientific Program


11:00 - 11:30 Registration

Section 1 Complementarity of (We)NMR and SAXS, Chair: A.Rosato

  • 11:30 Alexandre Bonvin (Utrecht University): "WeNMR: the tale of a virtual research community in structural biology"
  • 12:00 Dmitri Svergun  (EMBL, Hamburg): "The use of NMR-SAXS complementarity in ATSAS"
  • 12:30 Javier Perez (SOLEIL, Paris): "Dadimodo : a software designed to refine multimodular protein structures against SAXS and possibly NMR-RDC experimental data" 
  • 13:00 - 14:00  Lunch

Section 2 Grid computing for SAXS/NMR, Chair: D.Svergun

  • 14:00 Daniel Franke (EMBL, Hamburg): "Enabling SAXS for the NMR Community: Grid Tools for SAXS and Remote Instrument Access"
  • 14:30 Giacomo Parigi (CERM, Florence): "Maximum occurrence of conformations with an integrated SAXS-paramagnetic NMR approach"

Section 3 Joint SAXS/NMR applications, Chair: C.Luchinat

  • 15:00 Ad Bax (NIH, Bethesda): "Chemical shifts, dipolar couplings and SAXS, how can they help?"
  • 15:30 Michael Sattler (Technische Universität München): "Combining NMR and small-angle scattering for structural analysis of protein complexes in solution"
  • 16:00 - 16:30 Coffee break
  • 16:30 Pau Bernado (Institute for Research in Biomedicine, Barcelona): "A more Complete Picture of Protein Dynamics from the combined use of NMR and SAXS"
  • 17:00 Jan Skov Pedersen*, Manja Annette Behrens, Christian Moestrup Jessen, Antonello Calcutta, Daniel E. Otzen, M. Lourdes Renard, José M. Gonzáles-Ros, Anders Malmendal, and Niels Chr. Nielsen (University of Aarhus): "Unfolding States of an Integral Membrane Protein by NMR, light scattering and SAXS: TFE-induced Disintegration of Surfactant-KcsA Complexes"
  • 17:30 Hartmut Oschkinat (Leibnizinstitut fur Molekulare Pharmakologie, Berlin):"An integrated view on the structure and activation mechanisms of alphaB crystallin"
  • 18:00 - 19:00   Round-table discussion, “Present state and future directions”, Chair: A.Bonvin

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