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

TL;DR

This study uses a dynamic Gaussian Network Model to analyze entropy transfer in PDZ-2 and TIM-barrel proteins, revealing pathways of allosteric communication and a hierarchical flow of entropy and information within their structures.

Contribution

It introduces a novel application of the dynamic Gaussian Network Model to map entropy transfer and allosteric pathways in specific protein structures.

Findings

Entropy and information flow towards effector and catalytic sites.

Identification of allosteric pathways in PDZ-2.

Evidence of a functional hierarchy in entropy transfer.

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.