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

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.