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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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Beyond the Poisson-Boltzmann model: modeling biomolecule-water and water-water interactions

Patrice Koehl1, Henri Orland, Marc Delarue

  • 1Department of Computer Science and Genome Center, University of California, Davis, Davis, California 95616, USA.

Physical Review Letters
|March 5, 2009
PubMed

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