Hydration free energies of molecular ions from theory and simulation

Research output: Contribution to journalArticle

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.
Original languageEnglish
Pages (from-to)975-983
Number of pages9
JournalJournal of Physical Chemistry B
Volume120
Issue number5
DOIs
StatePublished - 11 Feb 2016

    Research areas

  • hydration free energies , solvation, 3D-RISM, molecular dynamics

Equipment

(1)
  1. ARCHIE-WeSt (UOSHPC)

    Equipment/facility: Facility

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