Title:
Parallel-hat tempering: A Monte Carlo search scheme for the identification of low-energy structures
Parallel-hat tempering: A Monte Carlo search scheme for the identification of low-energy structures
dc.contributor.author | Zhang, Yang | |
dc.contributor.author | Skolnick, Jeffrey | |
dc.contributor.corporatename | Donald Danforth Plant Science Center. Laboratory of Computational Genomics | |
dc.date.accessioned | 2009-02-16T17:25:56Z | |
dc.date.available | 2009-02-16T17:25:56Z | |
dc.date.issued | 2001-09-15 | |
dc.description | ©2001 American Institute of Physics | en |
dc.description | The electronic version of this article is the complete one and can be found online at: http://link.aip.org/link/?JCPSA6/115/5027/1 | |
dc.description | DOI:10.1063/1.1396672 | |
dc.description.abstract | A new parallel-hat tempering algorithm has been developed for Monte Carlo simulations, in which a composite ensemble of noninteracting replicas of the molecule system at different temperatures is simulated, and the Markov process of each replica is driven by a hatlike weight factor with exponentially enhanced probability in both low- and high-energy regions. To test the algorithm, the methodology is applied to a homopolymeric protein chain located on a face-centered cubic lattice. We demonstrate that the ability of the current approach to search for low-energy molecule structures is significantly better than other Monte Carlo techniques found in the literature. | en |
dc.identifier.citation | Journal of Chemical Physics, 2001:115: 5027-5032 | en |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1853/27029 | |
dc.language.iso | en_US | en |
dc.publisher | Georgia Institute of Technology | en |
dc.publisher.original | American Institute of Physics | |
dc.subject | Proteins | en |
dc.subject | Molecular biophysics | en |
dc.subject | Entropy | en |
dc.subject | Monte Carlo method | en |
dc.subject | Probability | en |
dc.subject | Markov processes | en |
dc.subject | Molecular | en |
dc.title | Parallel-hat tempering: A Monte Carlo search scheme for the identification of low-energy structures | en |
dc.type | Text | |
dc.type.genre | Article | |
dspace.entity.type | Publication | |
local.contributor.author | Skolnick, Jeffrey | |
local.contributor.corporatename | College of Sciences | |
local.contributor.corporatename | School of Biological Sciences | |
local.contributor.corporatename | Center for the Study of Systems Biology | |
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