title: Hydration Free Energies of Molecular Ions from Theory and Simulation.
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.
authors.forename: Maksim
authors.initials: M
authors.lastname: Misin
authors.forename: Maxim V
authors.initials: MV
authors.lastname: Fedorov
authors.affiliation: Department of Pure and Applied Chemistry, University of Strathclyde , 295 Cathedral Street, Glasgow, G1 1XL, United Kingdom.
authors.forename: David S
authors.initials: DS
authors.lastname: Palmer