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Phys Rev Lett. 2005 Sep 23;95(13):138102. Epub 2005 Sep 22.

Efficient sampling of protein structures by model hopping.

Author information

1
Department of Physics, Michigan Technological University, Houghton, Michigan 49931-1295, USA. wkwak@mtu.edu

Abstract

We introduce a novel simulation method, model hopping, that enhances sampling of low-energy configurations in complex systems. The approach is illustrated for a protein-folding problem. Thermodynamic quantities of proteins with up to 46 residues are evaluated from all-atom simulations with this method.

PMID:
16197184
PMCID:
PMC1356668
DOI:
10.1103/PhysRevLett.95.138102
[Indexed for MEDLINE]
Free PMC Article

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