Efficient sampling of protein structures by model hopping.

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.

SUBMITTER: Kwak W 

PROVIDER: S-EPMC1356668 | biostudies-literature | 2005 Sep

REPOSITORIES: biostudies-literature