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  • Title: Hydrophobic interactions with coarse-grained model for water.
    Author: Egorov SA.
    Journal: J Chem Phys; 2011 Jun 21; 134(23):234509. PubMed ID: 21702569.
    Abstract:
    Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found.
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