Application of methods from information theory in protein-protein docking analysis (IT-Dock)

Molecular docking represents a versatile and important computational method for determining the structure of protein-protein complexes. Despite considerable efforts during the past years, a general solution to this problem is not yet within reach. One major problem is the definition of suitable criteria for a scoring function that allows the identification a good docking solution among many false arrangements. Very recently, methods from information theory were demonstrated to be also useful for the investigation of protein structure and interaction, but have not yet been systematically applied to improve scoring functions for protein docking. Therefore, the proposed project wants to extent the scope of these methods and treat docking as a problem of information theory. In particular, we want to investigate the information content of different structural properties for the formation of molecular interactions. The most important question to be solved is to find suitable translations of the problems around docking into models which are consistent to communications setups in information theory. These investigations are expected to result in robust and widely applicable scoring function that can be used for the identification of good docking solutions.