Multi-Self-Overlap Ensemble for protein folding: ground state search and thermodynamics

Abstract

Long chains of the HP lattice protein model are studied by the Multi-Self-Overlap Ensemble(MSOE) Monte Carlo method, which was developed recently by the authors. MSOE successfully finds the lowest energy states reported before for sequences of the chain length $N=42\sim 100$ in two and three dimensions. Moreover, MSOE realizes the lowest energy state that ever found in a case of N=100. Finite-temperature properties of these sequences are also investigated by MSOE. Two successive transitions are observed between the native and random coil states. Thermodynamic analysis suggests that the ground state degeneracy is relevant to the order of the transitions in the HP model.