Hydration free energies of molecular ions from theory and simulation

Misin, Maksim and Fedorov, Maxim and Palmer, David (2016) Hydration free energies of molecular ions from theory and simulation. Journal of Physical Chemistry B, 120 (5). pp. 975-983. ISSN 1520-6106

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    Abstract

    We present a theoretical/computational framework for accurate calculation of hydration free energies of ionized molecular species. The method is based on a molecular theory, 3D-RISM, combined with a recently developed pressure correction (PC+). The 3D-RISM/PC+ model can provide ∼3 kcal/mol hydration free energy accuracy for a large variety of ionic compounds, provided that the Galvani potential of water is taken into account. The results are compared with direct atomistic simulations. Several methodological aspects of hydration free energy calculations for charged species are discussed.