WeNMR workshop on structure determination biomolecular complexes

*Participants are asked to bring a laptop with wireless access and leave at least 10 GB space on the hard drive.

Date: Monday, 18 – Wednesday, 20 March 2013
Venue: 3F, Building for Humanities and Social Science, Academia Sinica

The objective of WeNMR is to optimize and extend the use of the NMR (nuclear magnetic resonance spectroscopy) and SAXS (small angle X-ray scattering) 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 modelling. Access to the e-NMR infrastructure is provided through a portal integrating commonly used software and GRID technology.

The workshop will provide a general introduction to grid computing and the WeNMR services currently available through the WeNMR virtual research community portal (www.wenmr.eu), and then focus on several topics, including automated NMR data assignment and structure calculation using UNIO/Xplor-NIH, SAXS for biomolecular complexes, structure refinements and in silico docking for protein-small molecule and protein-protein systems. Participants will have the opportunity to know more about the theories behind experimental and computational structural biology and gain experience in the use of the software packages through a guided hands-on tutorials.

Instructors (in alphabetic order)

  • Alexandre Bonvin (Bijvoet Center for Biomolecular Research, Utrecht University, Netherlands)
  • Shang-Te Danny Hsu (Institute of Biological Chemistry, Academia Sinica, Taiwan)
  • Al Kikhney (Biological small angle scattering group, EMBL Hamburg, Germany)
  • Joao Rodrigues (Bijvoet Center for Biomolecular Research, Utrecht University, Netherlands)
  • Antonio Rosato (Center of Magnetic Resonance, University of Florence, Italy)
  • Hsi-Kai Wang (Academia Sinica Grid Computing, Academia Sinica, Taiwan)


Day 1 (Monday, 18 March)
Time Program
09:00 ~ 09:30 Registration
09:30 ~ 10:30

Presentation of WeNMR

10:30 ~ 11:00 Coffee break
11:00 ~ 13:00 SAXS
13:00 ~ 14:00 Lunch
14:00 ~ 17:30 SAXS (including lecture about SAXS for complexes and tutorials)

Day 2 (Tuesday, 19 March)

Time Program
09:00 ~ 11:00 ISCG opening session
11:00 ~ 12:00 Presentation of the WeNMR structure calculations/refinement tools – CASD-NMR
12:00 ~ 13:00 First tutorial on UNIO / Xplor-NIH
13:00 ~ 14:00 Lunch
14:00 ~ 14:30 Structure refinement and validation
14:30 ~ 15:30 Tutorial on AMBER refinement + structure validation
15:30 ~ 16:00 Coffee break
16:00 ~ 16:30 MAXOCC lecture
16:30 ~ 17:30 MAXOCC tutorial

Day 3 (Wednesday, 20 March)
Time Program
09:00 ~ 10:30 AUTODOCK server introduction and tutorial
10:30 ~ 11:00 Coffee break
11:00 ~ 12:30 Lecture on HADDOCK
12:30 ~ 14:00 Lunch
14:00 ~ 17:30 HADDOCK tutorial

Any questions regarding to the detailed program, please contact:
Danny Hsu (sthsu@gate.sinica.edu.tw)