Colloquium February 16
Date: Friday February 16
Time: 16:00 to 17:00
Place: 455 McBryde (Commons Room)
Speaker: Guowei Wei of Michigan State Univ
Title: Mathematical problems in biomolecular electrostatic analysis
Abstract
Electrostatic interactions are of paramount importance to many
biomolecular systems, such as enzyme pathways, protein-DNA
binding specificity, and signal transduction. Explicit calculations
of electrostatics remains extremely expensive. Implicit solvent
models treat the solvent as a dielectric continuum and reduce
the computational cost. Particularly, the Poisson-Boltzmann
equation approach has been very popular. However, there are two
major problems in the current electrostatic models. One problem
is that flux continuity conditions at the biomolecule-solvent
interface are usually neglected in existing Poisson-Boltzmann
solvers, which results in slow convergence and numerical
instability. The other problem is due to the fact that none of
the popular biomolecular surface models is consistent with the
principle of surface free energy minimization. These problems
are addressed in our work. We have proposed a novel concept,
the Minimal Molecular Surface (MMS), based on the theory of
differential geometry. We have also developed a Poisson-Boltzmann
solver that takes into account for flux continuity conditions by
the Matched Interface and Boundary (MIB) method. The latter is
a higher order interface method developed by us in the past few
years and has potential applications to electromagnetic waves
and fluid flows. The combination of our MIB method and MMS
gives rise to a new paradigm for accurate and reliable modeling
of biomolecular electrostatics.
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