Recently, Braun and coworkers have suggested that the charge and entropy of the hydration shell of molecules play a major role for the thermophoresis of biomolecules in aqueous solutions.
12.
The theory of hydration shells is well developed in the physical chemistry literature however a simple model is required that captures the essential effects with as little computational overhead as possible.
13.
The cytoplasm side of the nAChR receptor has rings of high negative charge that determine the specific cation specificity of the receptor and remove the hydration shell often formed by ions in aqueous solution.
14.
When the water molecule ( s ) of the second hydration shell are replaced by ligands, the complex is said to be an outer-sphere complex, or solvent-shared ion pair.
15.
Thus, it is presumed that recognition of the Mg 2 + ion requires some mechanism to interact initially with the hydration shell of Mg 2 +, followed by a direct recognition / binding of the ion to the protein.
16.
The effect of hydration shells was found to be important in simulations at higher salt concentrations where the conductance of many ion channels, porin among them, is observed to saturate as the salt concentration in the electrolyte baths is further increased.
17.
The hydration shell of the Mg 2 + ion has a very tightly bound inner shell of six water molecules and a relatively tightly bound second shell containing 12 14 water molecules ( Markham " et al . ", 2002 ).
18.
Divalent cations like block the channel by binding near its mouth so it is essentially impermeable to divalent cations and also excludes anions . in particular is excluded from the channel because its hydration shell is thermodynamically stronger than that of most monovalent cations.
19.
The duration of contact of a specific water molecule with the protein surface may be in the subnanosecond range while molecular dynamics simulations suggest the time water spends in the hydration shell before mixing with the outside bulk water could be in the femtosecond to picosecond range.
20.
The distance between the carbonyl oxygens and potassium ions in the binding sites of the selectivity filter is the same as between water oxygens in the first hydration shell and a potassium ion in water solution, providing an energetically-favorable route for de-solvation of the ions.
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