Boundary Integral Methods for Electrostatics in Biomolecules
Part I: An Overview
Dr. Benzhuo Lu
Howard Hughes Medical Institute, and
Department of Chemistry and Biochemistry
and Center for Theoretical Biological Physics
UC San Diego
In this talk I will give an overview of the recent development of
boundary integral methods for solving Poisson-Boltzmann equations (PBE)
for the electrostatic potential in a solvation system of biomolecules.
Electrostatic forces are crucial in determining the structure and
dynamics of biomolecules and their interactions with solvents. As a mean-field approximation,
the PBE has proved to be a very useful model
of such electrostatics. However, numerically solving the PBE in a very efficient
and accurate way is challenging.
I will first describe the method and present some of my computational results.
I will then compare different numerical methods for solving the PBE with
complicated geometry. In particular, I will present the newly developed
fast multipole method for the boundary integral discretization of
the PBE. I will finally mentions some open questions.
The results presented in talk are mainly from the work done in McCammon's group at UCSD.