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arXiv · 1503.04433

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

Thomas Wüst·David P. Landau
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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.

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Thomas Wüst, David P. Landau. 2015-03-15. Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins. https://doi.org/10.1103/physrevlett.102.178101

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