Simulated Epidemics in 3D Protein Structures to Detect Functional Properties

The outcome of an epidemic is closely related to the network of interactions between individuals. Likewise, protein functions depend on the 3D arrangement of their residues and the underlying energetic interaction network. Borrowing ideas from the theoretical framework that has been developed to address the spreading of real diseases, we study for the first time the diffusion of a fictitious epidemic inside the protein nonbonded interaction network, aiming to study network features and properties. Our approach allows us to probe the overall stability and the capability of propagating information in complex 3D structures, proving to be very efficient in addressing different problems, from the assessment of thermal stability to the identification of functional sites.