Abstract
Protein-peptide interactions mediate a wide range of important cellular tasks. In silico prediction of protein-peptide complex structure is highly desirable for mechanistic investigation of these processes and for therapeutic design. Recently, we developed a docking-based method for predicting protein-peptide complex structures, which starts with the peptide sequence and globally docks the all-atom, flexible peptide onto the protein structure. The produced modes are then evaluated with a statistical potential-based scoring function. The method has been implemented into an online server, MDockPeP server, which is freely available at http://zougrouptoolkit.missouri.edu/mdockpep . The server can be used for protein-peptide complex structure prediction. The server can also be used for initial-stage sampling of the protein-peptide binding modes for computational-demanding simulation or docking methods.
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