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Specific Ion and Concentration Effects in Acetate Solutions with Na+, K+ and Cs+
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Linnaeus University, Linnaeus Knowledge Environments, Advanced Materials. (CCBG;Lnuc BMC)ORCID iD: 0000-0001-8696-3104
2019 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 20, no 8, p. 1006-1010Article in journal (Refereed) Published
Abstract [en]

How salt ions affect solutes and the water beyond the solvation shell is not well understood. Molecular dynamics simulations of alkali-acetate solutions were analysed here in order to examine if, and how, different cations and solute concentrations affect the water structure and the interactions between water and acetates. The results revealed that water structure is perturbed to more than 1 nm away from the acetates and that this effect is more pronounced in physiological than in molar electrolyte concentrations. Analysis of simulations of a soluble protein revealed that the water orientation is perturbed to at least 1.5 nm from the protein structure. Furthermore, modifications to the orientation of water around carboxylate side chains were shown to depend on the local environment on the protein surface, and could extend to well over 1 nm, which may have an effect on protein dynamics during MD simulations in small water boxes.

Place, publisher, year, edition, pages
Wiley-Blackwell, 2019. Vol. 20, no 8, p. 1006-1010
Keywords [en]
electrolyte solutions, Hofmeister effects, ion pairs, molecular dynamics, water structure
National Category
Physical Chemistry
Research subject
Chemistry, Physical Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-82413DOI: 10.1002/cphc.201900163ISI: 000465034500003PubMedID: 30817057Scopus ID: 2-s2.0-85063595612OAI: oai:DiVA.org:lnu-82413DiVA, id: diva2:1313362
Available from: 2019-05-03 Created: 2019-05-03 Last updated: 2025-09-23Bibliographically approved

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Friedman, Ran

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