Description:Multiresolution and Protein Docking
Abstract:This application tries to obtain the atomic structure of protein complexes from the partial knowledge of the structures of the complex and its components. Depending upon the different sources of information, different types of docking problems are faced: Multiresolution Docking and Protein-Protein Docking.
In Multiresolution Docking, the different components or models are docked individually, so a parallel task must dock only one or few structures.
In Protein-Protein Docking, the search space is split in as many regions as parallel tasks to perform. Specifically, the translational space (positions around a protein) is split, so each parallel task performs the rotational search of one protein over the positions of its assigned region.
The application uses the standard DRMAA API provided by GridWay.