Versatile approach to access the low temperature thermodynamics of lattice polymers and proteins.
نویسندگان
چکیده
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.
منابع مشابه
Optimized Wang-Landau sampling of lattice polymers: ground state search and folding thermodynamics of HP model proteins.
Coarse-grained (lattice-) models have a long tradition in aiding efforts to decipher the physical or biological complexity of proteins. Despite the simplicity of these models, however, numerical simulations are often computationally very demanding and the quest for efficient algorithms is as old as the models themselves. Expanding on our previous work [T. Wüst and D. P. Landau, Phys. Rev. Lett....
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عنوان ژورنال:
- Physical review letters
دوره 102 17 شماره
صفحات -
تاریخ انتشار 2009