Simple models of proteins with repulsive non-native contacts

TL;DR

This paper extends the Go model to include repulsive non-native contacts, showing how these affect folding temperature and energy landscape complexity, providing insights into protein folding mechanisms.

Contribution

It introduces a modified Go model with both attractive and repulsive non-native contacts, analyzing their impact on folding behavior and energy landscape structure.

Findings

Folding temperature increases with non-native contact energy.

Repulsive non-native contacts can enable folding at zero temperature.

Energy landscape complexity reduces with repulsive non-native interactions.

Abstract

The Go model is extended to the case when the non-native contact energies may be either attractive or repulsive. The folding temperature is found to increase with the energy of non-native contacts. The repulsive non-native contact energies may lead to folding at T=0 for some two-dimensional sequences and to reduction in complexity of disconnectivity graphs for local energy minima.