Hydration free energies of molecular ions from theory and simulation
Misin, Maksim and Fedorov, Maxim V. and Palmer, David S. (2016) Hydration free energies of molecular ions from theory and simulation. Journal of Physical Chemistry B, 120 (5). pp. 975-983. ISSN 1520-6106 (https://doi.org/10.1021/acs.jpcb.5b10809)
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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.
ORCID iDs
Misin, Maksim ORCID: https://orcid.org/0000-0002-7776-1575, Fedorov, Maxim V. and Palmer, David S. ORCID: https://orcid.org/0000-0003-4356-9144;-
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Item type: Article ID code: 55673 Dates: DateEvent11 February 2016Published27 January 2016Published Online12 January 2016AcceptedSubjects: Science > Physics Department: Faculty of Science > Physics
Technology and Innovation Centre > Bionanotechnology
Faculty of Science > Pure and Applied ChemistryDepositing user: Pure Administrator Date deposited: 24 Feb 2016 10:47 Last modified: 29 Oct 2024 01:35 URI: https://strathprints.strath.ac.uk/id/eprint/55673