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Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation

Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.
J. Chem. Theory Comput. 2008, 4, 877.

We compare the electrostatic contribution to the free energy of solvation as calculated by five popular algorithms, in particular the generalized Born approximation and four algorithms for approximating the solution of the nonhomogeneous Poisson equation. This comparison provides the starting point for a foundational discussion of the theoretical apportioning of solvation free energies into electrostatic and nonelectrostatic contributions.

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