Thermodynamics of lattice heteropolymers

We calculate thermodynamic quantities of hydrophobic-polar (HP) lattice proteins by means of a multicanonical chain-growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method and flat histogram sampling of the entire energy space. Since our method directly simulates the...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-04, Vol.120 (14), p.6779-6791
Main Authors: Bachmann, Michael, Janke, Wolfhard
Format: Article
Language:English
Subjects:
Algorithms
Models, Chemical
Protein Folding
Proteins - chemistry
Thermodynamics
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Summary:We calculate thermodynamic quantities of hydrophobic-polar (HP) lattice proteins by means of a multicanonical chain-growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method and flat histogram sampling of the entire energy space. Since our method directly simulates the density of states, we obtain results for thermodynamic quantities of the system for all temperatures. In particular, this algorithm enables us to accurately simulate the usually difficult accessible low-temperature region. Therefore, it becomes possible to perform detailed analyses of the low-temperature transition between ground states and compact globules.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1651055