Protein–protein interactions and Drug Design

Protein-protein interactions play a key role in the function of every living organisms. Novel discoveries in molecular disease pathways have led to an increasing interest in the design of drugs to modulate protein-protein interactions along those molecular disease pathways; as opposed to those only targeting the active site within a single enzyme/protein. Our lab utilizes computational modeling methods as well as statistical mechanics to model protein-protein interactions mechanisms and change of protein structure/dynamics/function upon ligand/protein binding. Critical insight/information on the protein-protein interaction mechanisms and its effects are elucidated that is required for the development/design of drugs to disrupt and inhibit those interactions. In silico drug design is performed to this aim. Computational simulations to understand protein-protein interactions and drug/peptide design are performed both at the molecular level, including Molecular Dynamics and Docking simulations, and at coarse grained level by utilizing methods such as GNM and ANM.