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 obtain 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.