A full account of how to calculate the electrostatic binding energy using the finite difference solution to the linearized Poisson-Boltzmann equation (FDPB) for protein-ligand systems is described. The following tests show that the statistical and systematic errors due to discrete grid representatio
Effect of finite ionic size on the solution of the Poisson-Boltzmann equation: Application to the binding of divalent metal ions to DNA
✍ Scribed by Joseph Granot
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1983
- Tongue
- English
- Weight
- 667 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0006-3525
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✦ Synopsis
The nonlinear Poisson-Boltzmann equation is solved for a cylindrical polyelectrolyte solution containing mono-and divalent counterions and monovalent coions. The finite size of the ions is taken into account by the introduction of the distances of closest approach between the ionic charges and the surface of the polyelectrolyte. The choice of these distances is based on the physicochemical properties of the polyelectrolyte and ions in solution. The effects of the finite ionic size on the distribution of the counterions around the polyelectrolyte and on the local ion concentration and the integrated charge fraction of the divalent cations in the vicinity of the polyelectrolyte are discussed. Theoretical predictions regarding the overall extent of binding and the extent of inner-sphere binding of divalent counterions t o rodlike polyions are compared with the results of nmr studies of the binding of divalent metal ions to DNA.
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