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.

References in corpus (2)

• Freezing and Collapse of Flexible Polymers on Regular Lattices in Three Dimensions
• Improving Wang-Landau sampling with adaptive windows

Cited by in corpus (10)

• Scalable replica-exchange framework for Wang-Landau sampling
• Optimized Wang-Landau sampling of lattice polymers: Ground state search and folding thermodynamics of HP model proteins
• Sequence determines degree of knottedness in a coarse-grained protein model
• Generic folding and transition hierarchies for surface adsorption of hydrophobic-polar lattice model proteins
• Unraveling the beautiful complexity of simple lattice model polymers and proteins using Wang-Landau sampling
• "Pull moves" for rectangular lattice polymer models are not fully reversible
• Convergence of Stochastic Approximation Monte Carlo and modified Wang-Landau algorithms: Tests for the Ising model
• Surface adsorption of lattice HP proteins: Thermodynamics and structural transitions using Wang-Landau sampling
• Phase diagram of the Wako-Saito-Munoz-Eaton beta-hairpin Model obtained with partition function zeros
• A Parallel Trajectory Swapping Wang - Landau Study Of The HP Protein Model