Part 2: Electrostatics

January 10, 2008
  • Poisson-Boltzmann equation
  • 31A30
Electrostatics plays an important role in stabilizing a molecule. In an implicit solvent model, the electric field generated by a molecule is obtained as a solution of the Poisson-Boltzmann equation, a second order elliptic equation to be solved over the whole space within and around the molecule. Analytical solutions of this equation are not available for large molecules. Numerical solutions are usually obtained using finite element methods on regular meshes. These meshes however are not adequate to represent accurately the surface of the molecule that serves as interface between the interior of the molecule and the solvent. I will discuss the application of tetrahedral meshes for solving the Poisson-Boltzmann equation, based on the meshing of the skin surface of the molecule. The skin surface is a smooth, differentiable surface of the molecule.