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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. |
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News
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Upcoming DireX, MDFF, and RosettaEM Tutorial:
CECAM Hands-On Workshop on Cryo-EM Modeling Based on X-ray Crystallography August 15, 2016 to August 19, 2016 at Forschungszentrum Jülich More details will soon be available here and on the CECAM Website. |
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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. |