Electrostatics of a DNA-like polyelectrolyte: effects of solvent dielectric saturation and polarization of ion hydration shells

Article Abstract:

The calculation of the mean electrostatic potential and ionic distributions around a DNA-like highly charged cylindrical polyion were numerically solved by means of the modified Poisson-Boltzmann equations together with the Booth's theory of water dielectric saturation and an experimental dependence of water dielectric constant on ionic concentrations. The results showed that the solvent dielectric saturation and ion hydration shell polarization could be a significant contributor in the mean electrostatic potential and free energy of a highly charged macromolecule.

Research, Electrostatics, Polyelectrolytes, Dielectrics, Dielectric materials

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Water effects on electron transfer in azurin dimers

Article Abstract:

The effects of intervening water molecules on the electron self-exchange of azurin (Az) are studied by using a newly developed ab-initio method to calculate transfer integrals between molecular sites. The results have shown that this effect is attributed to the simultaneous action of two competing effects like the electrostatic interaction of water with the protein subsystem and its ability to mediate electron-transfer (ET) coupling pathways.

Analysis, Water, Protein research, Electron transport, Chemical properties, Atomic properties

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