Coarse Grained Ion-Ion and Ion-Water Interactions

Ion Specific Hofmeister Effects Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules

Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules.

Oblivious to ion specificity, pH has been a key parameter for macromolecular solutions for little more than a century. We here widen the concept by describing the ionization of macromolecules not only via pH, but also pX where X are other binding species. Using binding constants, measured by NMR, of chloride and thiocyanate to amino acid motifs on y-crystallin, we calculate i) titration curves ...

Ion–Ion Interactions at the Selectivity Filter

In the Kv2.1 potassium channel, binding of K(+) to a high-affinity site associated with the selectivity filter modulates channel sensitivity to external TEA. In channels carrying Na(+) current, K(+) interacts with the TEA modulation site at concentrations </=30 microM. In this paper, we further characterized the TEA modulation site and examined how varying K(+) occupancy of the pore influenced ...

Modeling the water-halide ion interactions

Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface.

There is overwhelming evidence that ions are present near the vapor-liquid interface of aqueous salt solutions. Charged groups can also be driven to interfaces by attaching them to hydrophobic moieties. Despite their importance in many self-assembly phenomena, how ion-ion interactions are affected by interfaces is not understood. We use molecular simulations to show that the effective forces be...