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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiple scaling replica exchange for the conformational sampling of biomolecules in explicit water

Hiqmet Kamberaj1, Arjan van der Vaart

  • 1Center for Biological Physics and Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287, USA.

The Journal of Chemical Physics
|December 25, 2007
PubMed

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