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Specific Ion and Concentration Effects in Acetate Solutions with Na+, K+ and Cs+
Linnéuniversitetet, Fakulteten för Hälso- och livsvetenskap (FHL), Institutionen för kemi och biomedicin (KOB). Linnéuniversitetet, Kunskapsmiljöer Linné, Avancerade material. (CCBG;Lnuc BMC)ORCID-id: 0000-0001-8696-3104
2019 (engelsk)Inngår i: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 20, nr 8, s. 1006-1010Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
Wiley-Blackwell, 2019. Vol. 20, nr 8, s. 1006-1010
Emneord [en]
electrolyte solutions, Hofmeister effects, ion pairs, molecular dynamics, water structure
HSV kategori
Forskningsprogram
Kemi, Fysikalisk kemi
Identifikatorer
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
Tilgjengelig fra: 2019-05-03 Laget: 2019-05-03 Sist oppdatert: 2025-09-23bibliografisk kontrollert

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