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Curr Opin Struct Biol. 2007 Apr;17(2):187-91. Epub 2007 Mar 26.

Improved sampling methods for molecular simulation.

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UC Davis Genome Center and Department of Applied Science, University of California, Davis, CA 95616, USA.


Molecular simulation has broad application in the biological sciences. One of the greatest challenges in molecular simulation is the limited conformational sampling due to slow barrier crossing on the rugged energy landscape of complex biomolecules and to the relatively short simulation time. Many enhanced sampling techniques have been developed over the years to alleviate this problem. Significant progress has been made in the past couple of years, with emerging methods targeting specific aspects of the potential energy surface and new variants of the replica exchange method.

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