Explicit Solvent Models Molecular Theories of Liquids

3 Explicit Solvent Models Molecular Theories of Liquids 

1 ID Reference Interaction Site Model The ID RISM approach [78] and its extension to dipolar liquids (XRISM [79]) require a solution of a systan of site-site Omstein-Zemike (SSOZ) ID integral equations that operate with the 

MOLECULAR SIMULATION METHODS TO COMPUTE INTRINSIC AQUEOUS 

The main benefits of this approach are that (i) this is a molecular theory, and that (ii) due to the spherical symmetry of the correlation fnnctions in the ID RISM approach, the computational costs are significantly rednced compared to explicit solvent methods and high-dimensional molecular theories like 3D RISM [80-82, 93], MOZ [82, 83], and MDFT [69, 70]. For an average drug-like molecule a ID RISM calculation of solvation free energy takes less than a minute on a desktop PC [67, 71, 72, 92]. This time scale is already comparable with the compntational time scale for continuum methods (seconds). We note that an explicit solvent calculation for the same kind of molecules would take between honrs and days [38,47-58]. 

Dne to the oversimplified representation of the solnte-solute and solnte-solvent correlations in the ID RISM theory, it is generally less accurate than the more sophisticated 3D RISM [71]. 

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