Part 2: Electrostatics

Thursday, January 10, 2008 - 1:30pm - 2:30pm
EE/CS 3-180
Patrice Koehl (University of California)
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.
MSC Code: