Optimized Wang-Landau sampling of lattice polymers: Ground state search and folding thermodynamics of HP model proteins

摘要: Coarse-grained (lattice-) models have a long tradition in aiding efforts to decipher the physical or biological complexity of proteins. Despite simplicity these models, however, numerical simulations are often computationally very demanding and quest for efficient algorithms is as old themselves. Expanding on our previous work [T. W\"ust D. P. Landau, Phys. Rev. Lett. 102, 178101 (2009)], we present complete picture Monte Carlo method based Wang-Landau sampling combination with trial moves (pull, bond-rebridging pivot moves) which particularly suited study such hydrophobic-polar (HP) lattice model protein folding. With this generic fully blind procedure, all currently known putative ground states most difficult benchmark HP sequences could be found. For also determine entire energy density and, together suitably designed structural observables, explore thermodynamics intricate folding behavior virtually inaccessible low-temperature regime. We analyze differences between random protein-like heteropolymers sequence lengths up 500 residues. Our approach powerful both terms robustness speed, yet flexible simple enough many related problems