title: Specific ion binding to nonpolar surface patches of proteins.
abstract: Employing detailed atomistic modeling we study the mechanisms behind ion binding to proteins and other biomolecules and conclude that (1) small, hard ions bind via direct ion pairing to charged surface groups and (2) large, soft ions bind to nonpolar groups via a solvent assisted attraction. Our predictions are in qualitative agreement with bulk solution data and may provide an important clue for the basic understanding of ion-specific effects in biological systems.
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nam. 2, CZ-16610 Prague 6, Czech Republic. mikael.lund@uochb.cas.cz
authors.forename: Mikael
authors.initials: M
authors.lastname: Lund
authors.forename: Lubos
authors.initials: L
authors.lastname: Vrbka
authors.forename: Pavel
authors.initials: P
authors.lastname: Jungwirth
mesh_terms: D007477:Ions / Q000737:chemistry; D008958:Models, Molecular; D009113:Muramidase / Q000737:chemistry* / Q000378:metabolism; D011189:Potassium Chloride / Q000737:chemistry*; D011193:Potassium Iodide / Q000737:chemistry*; D011485:Protein Binding; D013499:Surface Properties; D014867:Water / Q000737:chemistry
chemical_list: D007477:Ions; D014867:Water; D011193:Potassium Iodide; D011189:Potassium Chloride; D009113:Muramidase