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Numerous methods exist to predict solvation thermodynamics of compounds ranging from small molecules to large biomolecules. Arguably the most precise methods are those based on molecular dynamics (MD) simulations in explicit solvent. One theory that has seen increased use is inhomogeneous solvation theory (IST). However, while many applications require accurate description of salt\u2013water mixtures, no implementation of IST is currently able to estimate solvation properties involving more than one solvent species. Here, we present an extension to grid inhomogeneous solvation theory (GIST) that can take salt contributions into account. At the example of carbazole in 1\u00a0M NaCl solution, we compute the solvation energy as well as first and second order entropies. While the effect of the first order ion entropy is small, both the water\u2013water and water\u2013ion entropies contribute strongly. We show that the water\u2013ion entropies are efficiently approximated using the Kirkwood superposition approximation. However, this approach cannot be applied to the water\u2013water entropy. Furthermore, we test the quantitative validity of our method by computing salting-out coefficients and comparing them to experimental data. We find a good correlation to experimental salting-out constants, while the absolute values are overpredicted due to the approximate second order entropy. Since ions are frequently used in MD, either to neutralize the system or as a part of the investigated process, our method greatly extends the applicability of GIST. The use-cases range from biopharmaceuticals, where many assays require high salt concentrations, to environmental research, where solubility in sea water is important to model the fate of organic substances.<\/jats:p>","DOI":"10.1007\/s10822-021-00429-y","type":"journal-article","created":{"date-parts":[[2022,1,15]],"date-time":"2022-01-15T01:04:23Z","timestamp":1642208663000},"page":"101-116","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt\u2013water mixtures"],"prefix":"10.1007","volume":"36","author":[{"given":"Franz","family":"Waibl","sequence":"first","affiliation":[]},{"given":"Johannes","family":"Kraml","sequence":"additional","affiliation":[]},{"given":"Monica L.","family":"Fern\u00e1ndez-Quintero","sequence":"additional","affiliation":[]},{"given":"Johannes R.","family":"Loeffler","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0985-2299","authenticated-orcid":false,"given":"Klaus R.","family":"Liedl","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2022,1,15]]},"reference":[{"key":"429_CR1","unstructured":"Ball P (2000) Nature"},{"issue":"42","key":"429_CR2","doi-asserted-by":"publisher","first-page":"23238","DOI":"10.1039\/C9CP02953B","volume":"21","author":"J Bachler","year":"2019","unstructured":"Bachler J, Handle PH, Giovambattista N, Loerting T (2019) Phys Chem Chem Phys 21(42):23238","journal-title":"Phys Chem Chem Phys"},{"issue":"3","key":"429_CR3","doi-asserted-by":"publisher","first-page":"414","DOI":"10.1021\/ed081p414","volume":"81","author":"L Glasser","year":"2004","unstructured":"Glasser L (2004) J Chem Educ 81(3):414","journal-title":"J Chem Educ"},{"issue":"13-14","key":"429_CR4","doi-asserted-by":"publisher","first-page":"534","DOI":"10.1016\/j.drudis.2007.05.004","volume":"12","author":"WS Homans","year":"2007","unstructured":"Homans WS (2007) Drug Discov Today 12(13\u201314):534","journal-title":"Drug Discov Today"},{"key":"429_CR5","doi-asserted-by":"crossref","unstructured":"Coleridge ST (1798) The rime of the Ancyent Marinere. 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