Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins

TL;DR

This paper demonstrates that Wang-Landau sampling combined with specific Monte Carlo moves effectively determines low-temperature thermodynamics and density of states for lattice polymers and proteins, even for large systems.

Contribution

It introduces a versatile, simple method using Wang-Landau sampling for accurate thermodynamic analysis of complex polymer and protein models.

Findings

Accurate thermodynamic estimates for HP sequences with over 100 monomers.

Effective density of states calculation for ISAWs up to over 500 monomers.

Method overcomes limitations of previous tailored approaches.

Abstract

We show that Wang-Landau sampling, combined with suitable Monte Carlo trial moves, provides a powerful method for both the ground state search and the determination of the density of states for the hydrophobic-polar (HP) protein model and the interacting self-avoiding walk (ISAW) model for homopolymers. We obtained accurate estimates of thermodynamic quantities for HP sequences with $>100$ monomers and for ISAWs up to $>500$ monomers. Our procedure possesses an intrinsic simplicity and overcomes the limitations inherent in more tailored approaches making it interesting for a broad range of protein and polymer models.