Numerical comparisons of three recently proposed algorithms in the protein folding problem

Abstract

We numerically compare the effectiveness of three recently proposed algorithms, multicanonical algorithm, simulations in a 1/k-sampling, and simulated tempering, for the protein folding problem. We perform simulations with high statistics for one of the simplest peptides, met-enkephalin. While the performances of all three approaches is much better than traditional methods, we find that the differences among the three are only marginal. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 920–933, 1997