Monte Carlo simulations of systems with complex energy landscapes Original Research Article

Non-traditional Monte Carlo simulations are a powerful approach to the study of systems with complex energy landscapes. After reviewing several of these specialized algorithms we shall describe the behavior of typical systems including spin glasses, lattice proteins, and models for “real” proteins. In the Edwards–Anderson spin glass it is now possible to produce probability distributions in the canonical ensemble and thermodynamic results of high numerical quality. In the hydrophobic–polar (HP) lattice protein model Wang–Landau sampling with an improved move set (pull-moves) produces results of very high quality. These can be compared with the results of other methods of statistical physics. A more realistic membrane protein model for Glycophorin A is also examined. Wang–Landau sampling allows the study of the dimerization process including an elucidation of the nature of the process.