CVC Seminar Web Feb 2, 1:30-3pm, ACES 4.304

Dr. Alexander Rand

A Closer Look at the Poisson-Boltzmann Model

Focusing on computational challenges, we will consider the Poisson-Boltzmann model for molecular polarization energy. First, a variational formulation of the Poisson-Boltzmann equation will be used to derive expressions for atomic forces needed for certain protein simulations. These forces are adapted to a model using point charges and a discontinuous dielectric function. Also, the model is extended to include an ion exclusion layer which is treated both theoretically and computationally.