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Abstract: Ion specific behavior of halides at surfaces of aqueous basic amino acids is unraveled by means of molecular dynamics simulations employing both nonpolarizable and polarizable force fields. Analysis in terms of density plots, cumulative sums, and residence times provides a clear, robust, and quantitative picture of specific ion effects. Small anions like fluoride, but not heavier halides, exhibits strong affinity for positively charged groups in the order guanidinium > imidazolium > ammonium. In contrast, larg… Show more

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Cited by 50 publications
(51 citation statements)
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References 28 publications
(51 reference statements)
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“…The prevailing explanation for the Hofmeister series invokes specific ion interactions at the macromolecule/water interface (5,9,(12)(13)(14)(15)(16)(17)(18)(19). To experimentally assess more complex issues, such as protein solubility and enzyme inhibition the interactions of ions with specific and relevant chemical moieties must be understood.…”
Section: Discussionmentioning
confidence: 99%
See 1 more Smart Citation
“…The prevailing explanation for the Hofmeister series invokes specific ion interactions at the macromolecule/water interface (5,9,(12)(13)(14)(15)(16)(17)(18)(19). To experimentally assess more complex issues, such as protein solubility and enzyme inhibition the interactions of ions with specific and relevant chemical moieties must be understood.…”
Section: Discussionmentioning
confidence: 99%
“…Collins has proposed the ''law of matching water affinities'' to explain Hofmeister effects, which utilizes ion hydration strength to explain ionspecific interactions (12). Jungwirth et al have recently performed a number of simulations investigating the relation between the Hofmeister series and specific-ion interactions with various model and chemical interfaces (13)(14)(15)(16)(17)(18)(19). In one of these studies, ions at opposite ends of the Hofmeister anion series, fluoride and iodide, exhibit two different mechanisms of adsorption to a model macromolecule (16).…”
mentioning
confidence: 99%
“…53,54 For sulfate, the force eld parameters of the second (std2) model proposed by Cannon et al 55 were used, and for the aluminum cations the force eld parameters were taken from the work of Faro et al 56 The force elds selected for the ions in this work have provided accurate description of aqueous saline solutions of amino acids, 13,14 and it has been shown that although absolute degrees of binding are somehow affected by the choice of the model, relative changes along the Hofmeister series are unchanged. 13 Nevertheless, Heyda et al 57 demonstrated that the consideration of non-polarizable and polarizable models for describing the interaction of halides with basic amino acids (Arg, His and Lys) in water leads to similar conclusions, i.e., water densities around the charged regions and the ion-specic interactions for charged and apolar regions of those amino acids were qualitatively the same.…”
Section: MDmentioning
confidence: 99%
“…In contrast, the effects of Na + and Mg 2+ on collagen selfassembly were typically chaotropic and will cause collagen assembly homogeneous dense network or flat membrane and the increase of collagen solubility. In this study, Hofmeister series [11] and Collins' model [12][13][14][15] were used to explain the interaction mechanism of collagen and different cations at the molecular level. It provides theoretical guidance and data supports for the biological, medical, food, and cosmetic manufacturing industries.…”
Section: Discussionmentioning
confidence: 99%
“…Original acetate solutions in 5.0 M were used to dilute metal salts to various concentrations for further use. 10 L collagen solution with different cations was deposited onto the freshly cleaved mica sheets in 1.0 × 0.5 cm 2 , respectively, and was dried in sealed desiccators at room temperature (15)(16)(17)(18)(19)(20) ∘ C). Then, the mica sheets were fixed onto the sample mounting disk in diameter of 12 mm for AFM imaging.…”
Section: Preparation Of Collagen Solution For Afm Imagingmentioning
confidence: 99%