A Worldwide e-Infrastucture
for NMR and structural biology
Project Coordinator:
Prof. Alexandre M.J.J. Bonvin, Utrecht University, NL
[email protected]
Contract n°:
Project type:
Duration:
Total budget:
EC Funding:
RI-261572
CP-CSA
36 months
2’434’000 €
2’150’000 €
The team
Utrecht University, Bijvoet Center for Biomolecular Research, NL
Johann Wolfgang Goethe Universität Frankfurt a.M., Center for Biomolecular Magnetic Resonance DE
University of Florence, Magnetic Resonance Center, IT
Istituto Nazionale di Fisica Nucleare , Padova, IT
Raboud University, Nijmegen, NL
University of Cambridge UK
European Molecular Biology Laboratory, Hamburg, DE
Spronk NMR Consultancy, LT
Exploiting GRID resources in structural biology…
NMR data collection and processing
Data
interpretation
SAXS data analysis
# Number of dimensions 2
# INAME 1 1H
# INAME 2 1H
12 2.137 2.387 1 T
0.000e+00
14 2.387 4.140 1 T
0.000e+00
32 1.849 4.432 1 T
0.000e+00
36 1.849 3.143 1 T
0.000e+00
1.760
4.432
0.000e+00
assign ( resid 50139 and
name
OO1 T)
40 name
1.760 Z1.849
0.000e+00
( resid 501 and
) 1T
43 name
1.760 X3.143
0.000e+00
( resid 501 and
) 1T
46 name
1.649 Y4.432
1.035e+05
( resid 501 and
) 1T
47 1.649 1.849 1 T
0.000e+00
( resid 2 and name CA ) -0.1400 0.15000
0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 r
0.00e+00 -
0 2756 2760 0
0 2760 2752 0
0 2259 2257 0
0 2259 2587 0
0 2260 2257 0
0 2260 2259 0
0 2260 2587 0
0 2583 2257 0
0 2583 2259 0
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name CA ) -0.0100 0.15000
Computations
Structure, dynamics & interactions
 impact on research and health:
- origin of disease
- design of new experiments
- drug design…
Main objectives
•
Operate and further develop a user-friendly e-Science
gateway for the NMR and SAXS communities
•
Establish a virtual research platform for (interaction with)
the user community
•
Provide support to software developers, users and other eInfrastructure projects
•
Foster the adoption and use of e-Infrastructure in a wide
range of flanking disciplines within the life sciences
•
Operate and consolidate the eNMR Grid infrastructure and
to extend it to interoperate with other worldwide Grid
initiatives
•
Develop a model to ensure sustainability of the project
Builds upon the eNMR project
www.e-nmr.eu
“Deploying and unifying the NMR e-Infrastructure in System Biology”
e-NMR allows researchers to enjoy all of the benef"its of bio-NMR with only
minimal efforts for the set-up of data analysis & calculations.
The e-NMR web portal is accessible through the web and exploits GRID technology
to provide users with high computational capacity and a secure protocol for access
haddock.chem.uu.nl/enmr/eNMR-portal.html
The team:
Johann Wolfgang Goethe Universität Frankfurt a.M., Germany, Center for Biomolecular Magnetic Resonance
University of Florence, Magnetic Resonance Center , Italy. Subcontractor: Spronk NMR, Vilnius, Lithuania
Utrecht University, The Netherlands- Bijvoet Center for Biomolecular Research. Subcontractor: CNRS Lyon
European Bioinformatics Institute, Hinxton, UK
Istituto Nazionale di Fisica Nucleare , Padova, Italy
eNMR platform operational and well used!
•
•
•
•
•
•
2nd largest VO in the life sciences
Over 230 registered users and growing
>16000 CPUs
>350 CPU years over the last 12 months
20% of Life Sciences on the Grid
User-friendly access to e-Infrastructure via web portals
www.enmr.eu
Objectives
The future…
a global virtual research community
wordle.net