Allosteric pathway formation in globin proteins explored with network analysis models

In the context of drug design and protein engineering, understanding the nature of allosteric networks is of particular interest. A pre-condition for successfully developing a rational design of proteins that incorporates allostery is the capability of understanding the structure and dynamics of protein internal communication pathways and networks. In this article, we compare computational approaches utilizing network analysis models and methods with results from THz time-scale spectroscopy experiments. We are able to show that community detection applied on network models of coevolution within a protein family can provide insight about the signal propagation pathways in protein subfamilies. Experimental results connect these communities with protein dynamics. We deduce that different routes of communication may be linked with the discrimination and dynamics of ligand binding.