Videos

Assessing the Performance of Poisson-Boltzmann Continuum Solvation Models

Presenter
January 14, 2008
Keywords:
  • Poisson-Boltzmann
MSC:
  • 35Q20
Abstract
Continuum electrostatics methods have become increasingly popular due to their ability to provide approximate descriptions of solvation 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 and new apolar continuum solvation 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 on strengths and weaknesses of these implicit solvent approaches.