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Replica-Exchange Accelerated Molecular Dynamics (REXAMD) Applied to Thermodynamic Integration

Mikolai Fajer1, Donald Hamelberg, J Andrew McCammon

  • 1Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California 92093-0365, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92039-0365, Department of Chemistry, Georgia State University, Atlanta, Georgia 30302-4098, Department of Pharmacology, University of California at San Diego, La Jolla, California 92093-0365, and Howard Hughes Medical Institute, University of California at San Diego, La Jolla, California 92093-0365.

Journal of Chemical Theory and Computation
|May 23, 2009
PubMed
Summary

Accelerated molecular dynamics (AMD) simulations can be improved with replica exchange (REXAMD). This method retains good statistics for enhanced sampling, overcoming limitations of conventional AMD reweighting procedures.

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