Entropy Transfer Throughout the Structure of PDZ-2 and TIM-Barrel Proteins. A Dynamic Gaussian Network Model Study

Abstract

This research reports the entropy transfer throughout the tridimensional structure of PDZ-2 and TIM barrel structures using the dynamic Gaussian Network Model. The model predicts the allocation of the allosteric pathways of the PDZ-2. Moreover. A visualization analysis reveals that entropy and information is transported towards the effector site in PDZ-2 and near to the catalytic site of the TIM-Barrel protein. The results suggest the presence of a functional hierarchy that determine information and entropy flow directionality.