Some Challenges of Diffused Interfaces in Implicit‐Solvent Models
Some Challenges of Diffused Interfaces in Implicit‐Solvent Models
ABSTRACT The standard Poisson‐Boltzmann (PB) model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute‐solvent interface. The discontinuous field parameters are not only difficult numerically, but also are not a realistic physical picture, as it forces the dielectric constant and ionic strength of …