Unraveling the beautiful complexity of simple lattice model polymers and proteins using Wang-Landau sampling

TL;DR

This paper demonstrates how Wang-Landau sampling effectively explores the thermodynamic properties of simple lattice model polymers and proteins, revealing their complex free energy landscapes and native states.

Contribution

It introduces a method using Wang-Landau sampling with specific trial moves to study the free energy landscape of simple lattice models of polymers and proteins.

Findings

Successful mapping of free energy landscapes

Identification of native and denatured states

Insights into thermodynamic complexity

Abstract

We describe a class of "bare bones" models of homopolymers which undergo coil-globule collapse and proteins which fold into their native states in free space or into denatured states when captured by an attractive substrate as the temperature is lowered. We then show how, with the use of a properly chosen trial move set, Wang-Landau Monte Carlo sampling can be used to study the rough free energy landscape and ground (native) states of these intriguingly simple systems and thus elucidate their thermodynamic complexity.