Journal
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
Volume 81, Issue 12, Pages 2167-2174Publisher
WILEY
DOI: 10.1002/prot.24400
Keywords
protein-protein interaction; induced fit; elastic network model; docking minimization; protein-protein complex formation
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Funding
- Deutsche Forschungsgemeinschaft (DFG) [ZA153/5-3]
- European Commission [273003]
- Center of Integrated Protein Science Munich (CIPSM)
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A coarse-grained (CG) protein model implemented in the ATTRACT protein-protein docking program has been employed to predict protein-protein complex structures in CAPRI Rounds 22-27. For six targets, acceptable or better quality solutions have been submitted corresponding to approximate to 60% of all targets. For one target, promising results on the prediction of the hydration structure at the protein-protein interface have been achieved. New approaches for the rapid flexible refinement have been developed based on a combination of atomistic representation of the bonded geometry and a CG description of nonbonded interactions. Possible further improvements of the docking approach in particular at the scoring and the flexible refinement steps are discussed. Proteins 2013; 81:2167-2174. (c) 2013 Wiley Periodicals, Inc.
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