Assessing the performance of Poisson-Boltzmann continuum solvation models
Nov 13, Tue 2007
11:00 am, MRB 200 Conference Room
Dr. Nathan Baker
Dept. of Biochemistry and Molecular
Biophysics Center for Computational Biology, Washington University in St. Louis
Continuum electrostatics methods have become increasingly popular due to their ability to provide approximate descriptions of salvation energies and forces without expensive sampling required by explicit solvent models. In particular, the Poisson-Boltzmann equation (PBE) provides electrostatic potentials, solvation energies, and forces by modeling the solvent as a featureless, dielectric material, and the mobile ions as a continuous distribution of charge.� In this talk, I will provide a review of PBE-based a new apolar continuum salvation methods as well as approaches for assessing their performance by comparison with explicit solvent simulations.� In particular, I will focus on the ability of these continuum solvent models to describe solvation forces on proteins and nucleic acids and will comment briefly on the extension of such methods tobiomembrane systems.