@article{oai:nagoya.repo.nii.ac.jp:00026944,
 author = {Itoh, Satoru G. and Okamoto, Yuko},
 issue = {2},
 journal = {Physical Review E},
 month = {Aug},
 note = {We propose a generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multidimensional, energy-overlap space and explores widely in the configurational space including specific configurations, where the overlap of a configuration with respect to a reference state is a measure for structural similarity. We apply the multicanonical-multioverlap molecular dynamics method to a penta peptide, Met-enkephalin, in vacuum as a test system. We also apply the multicanonical and multioverlap molecular dynamics methods to this system for the purpose of comparisons. We see that the multicanonical-multioverlap molecular dynamics method realizes effective sampling in the configurational space including specific configurations more than the other two methods. Furthermore, from the results of the multicanonical-multioverlap molecular dynamics simulation, we obtain a local-minimum state of the Met-enkephalin system.},
 title = {Effective sampling in the configurational space of a small peptide by the multicanonical-multioverlap algorithm},
 volume = {76},
 year = {2007}
}