Coarse-grained and atomic resolution biomolecular docking with the ATTRACT approach

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Glashagen, Glenn | de Vries, Sjoerd | Uciechowska-Kaczmarzyk, Urszula | Samsonov, Sergey A. | Murail, Samuel | Tuffery, Pierre | Zacharias, Martin

Edité par CCSD ; Wiley -

International audience. The ATTRACT protein-protein docking program has been employed to predict protein-protein complex structures in CAPRI rounds 38-45. For 11 out of 16 targets acceptable or better quality solutions have been submitted (~70%). It includes also several cases of peptide-protein docking and the successful prediction of the geometry of carbohydrate-protein interactions. The option of combining rigid body minimization and simultaneous optimization in collective degrees of freedom based on elastic network modes was employed and systematically evaluated. Application to a large benchmark set indicates a modest improvement in docking performance compared to rigid docking. Possible further improvements of the docking approach in particular at the scoring and the flexible refinement steps are discussed.

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