Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics.

@article{Azuara2008IncorporatingDS,
  title={Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics.},
  author={Cyril Azuara and Henri Orland and Michael Bon and Patrice Koehl and Marc Delarue},
  journal={Biophysical journal},
  year={2008},
  volume={95 12},
  pages={5587-605}
}
We describe a new way to calculate the electrostatic properties of macromolecules that goes beyond the classical Poisson-Boltzmann treatment with only a small extra CPU cost. The solvent region is no longer modeled as a homogeneous dielectric media but rather as an assembly of self-orienting interacting dipoles of variable density. The method effectively unifies both the Poisson-centric view and the Langevin Dipole model. The model results in a variable dielectric constant epsilon(r) in the… CONTINUE READING