AI Article Synopsis
- The study uses molecular dynamics simulations to explore how fluoride and iodide ions bind to a spherical macromolecule with hydrophobic and positively charged areas.
- Two binding mechanisms are identified: poorly solvated iodide is attracted to hydrophobic patches, while fluoride (and somewhat iodide) interacts with cation-anion attractive forces.
- Binding affinities depend on the accessibility of charged groups and surface characteristics of the macromolecule, aligning with experimental observations.
Article Abstract
Using molecular dynamics simulations in an explicit aqueous solvent, we examine the binding of fluoride versus iodide to a spherical macromolecule with both hydrophobic and positively charged patches. Rationalizing our observations, we divide the ion association interaction into two mechanisms: (1) poorly solvated iodide ions are attracted to hydrophobic surface patches, while (2) the strongly solvated fluoride and to a minor extent also iodide bind via cation-anion interactions. Quantitatively, the binding affinities vary significantly with the accessibility of the charged groups as well as the surface potential; therefore, we expect the ion-macromolecule association to be modulated by the local surface characteristics of the (bio-)macromolecule. The observed cation-anion pairing preference is in excellent agreement with experimental data.
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| http://dx.doi.org/10.1021/la7034104 | DOI Listing |
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