The electric potential of a macromolecule in a solvent: A fundamental approach (Q1181936)

In order to compute the electric potential for a macromolecule of arbitrary shape in a solvent with nonzero ionic strength, a numerical method is given. The potential is described by the Poisson equation in the internal region and by the linearized Poisson-Boltzmann equation in the external domain. These equations can be solved by the application of the boundary element method. An adaptation formulation is given for charges located close to the interface. Numerical results are included. Also a method for the triangulation of the macromolecules surface is presented.