Latest news:

Feb 3, 2015:
Congratulations to Zhe on his successfull PhD Defense!

May 13, 2013:
Congratulations to Andre on his successfull PhD Defense!

Nov 26, 2012:
DireX presentation and tutorial at EMBL Hamburg April 15 - 19, 2013 as part of the EMBO practical course on Computational Structural Biology

Oct 25, 2012:
Congratulations to Benno on his successfull PhD Defense!

Sep 26, 2010:
DireX presentation and tutorial at EMBL Heidelberg on Oct 5 (2010).

Oct 25, 2009:
DireX will be presented at the NCMI Workshop for Cryo-EM Modeling in Houston, Jan 14-17 (2010)

Computational Structural Biology Group
Head: Gunnar F. Schröder
Institute of Complex Systems (ICS-6)
Forschungszentrum Jülich

The group is developing computational methods for modeling and refinement of protein structures using low resolution or sparse experimental data. The focus is on the integration of structure prediction approaches with experimental data from different sources such as single particle cryo-EM, X-ray crystallography and NMR. We are working on the prediction of local structural details using molecular dynamics simulation techniques to improve low-resolution model building and homology modeling. The goal is to reliably describe the structure and conformational dynamics of proteins from low or intermediate resolution data. Another interest is the computational design of proteins, specifically the engineering of enzymes.


New review paper in Current Opinion in Structural Biology
Hybrid methods for macromolecular structure determination: experiment with expectations
Our group was very successful in the recent CASP11 experiment (refinement category). Visit CASP Website. See press release (in german) here.
New publication "Ligand-induced structural changes in the cyclic nucleotide-modulated potassium channel MloK1" (Nature Communications).