Comparison of three Monte Carlo conformational search strategies for a proteinlike homopolymer model: Folding thermodynamics and identification of low-energy structures

Entropy sampling Monte Carlo, the replica method, and the classical Metropo lis scheme were applied in numerical studies of the collapse transition in a simple face-centered cubic lattice polymer. The force field of the model consists of pairwise, contact-type, long-range interactions and a short-ran ge potential based on the beta-sheet definition assumed in the model. The a bility to find the lowest energy conformation by various Monte Carlo method s and the computational cost associated with each was examined. It is shown that all of the methods generally provide the same picture of the collapse transition. However, the most complete thermodynamic description of the tr ansition derives from the results of entropy sampling Monte Carlo simulatio ns, but this is the most time-consuming method. The replica method is shown to be the most effective and efficient in searching for the lowest energy conformation. The possible consequences of these findings for the developme nt of simulation strategies for the folding of model proteins are discussed briefly. (C) 2000 American Institute of Physics. [S0021-9606(00)50836-8].