Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interface.

ABSTRACT: We present results from all-atom molecular dynamics simulations of large-scale hydrophobic plates solvated in NaCl and NaI salt solutions. As observed in studies of ions at the air-water interface, the density of iodide near the water-plate interface is significantly enhanced relative to chloride and in the bulk. This allows for the partial hydration of iodide while chloride remains more fully hydrated. In 1 M solutions, iodide directly pushes the hydrophobes together (contributing -2.51 kcal mol(-1)) to the PMF. Chloride, however, strengthens the water-induced contribution to the PMF by ~-2.84 kcal mol(-1). These observations are enhanced in 3 M solutions, consistent with the increased ion density in the vicinity of the hydrophobes. The different salt solutions influence changes in the cr

SUBMITTER: Bauer BA 

PROVIDER: S-EPMC4211274 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature