Hidden Structure in Protein Energy Landscapes

TL;DR

This paper uses inherent structure theory to reveal strong correlations between protein structure features and the energy landscape, impacting models of protein dynamics and thermodynamics.

Contribution

It demonstrates that simple structural measures correlate with energy landscape features, providing new insights into protein behavior.

Findings

Potential energies and vibrational free energies are highly correlated.

Native contact networks reflect energy landscape characteristics.

Connections influence models of protein dynamics and thermodynamics.

Abstract

Inherent structure theory is used to discover strong connections between simple characteristics of protein structure and the energy landscape of a Go model. The potential energies and vibrational free energies of inherent structures are highly correlated, and both reflect simple measures of networks of native contacts. These connections have important consequences for models of protein dynamics and thermodynamics.