PREDICTION OF PROTEIN-PROTEIN COMPLEX STRUCTURES

A docking method, surFit, was developed that automatically and semi-automatically docks a pair of protein molecular surfaces. It performs the following six procedures: Binding site prediction, Rigid surface docking, Coarse scoring, Refinement, Precise scoring, and Re-refinement by molecular dynamics. simulation. The first four procedures have been automated and implemented in the webserver surFit. The current protocol successfully built many acceptable predicted complex structures with high qualities for the recent CAPRI targets, and accurately estimated the solvent water positions at the interface for CAPRI Target 47. To reveal the complex structure of an intrinsically disordered protein (IDP) with its partner receptor protein, enhanced sampling computations were performed to simulate the free energy landscapes of the IDP with and without the receptor. Consequently, both induced fitting and population shift mechanisms were observed for the NRSF-Sin3 system.