The dependence of electrostatic solvation energy on dielectric constants in Poisson-Boltzmann calculations.

نویسندگان

  • Harianto Tjong
  • Huang-Xiang Zhou
چکیده

The Poisson-Boltzmann equation gives the electrostatic free energy of a solute molecule (with dielectric constant epsilon(l)) solvated in a continuum solvent (with dielectric constant epsilon(s)). Here a simple formula is presented that accurately predicts the electrostatic free energy for all combinations of epsilon(l) and epsilon(s) from the calculation on a single set of epsilon(l) and epsilon(s) values.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 125 20  شماره 

صفحات  -

تاریخ انتشار 2006