Assessing the Performance of Poisson-Boltzmann Continuum Solvation Models

Monday, January 14, 2008 - 9:15am - 9:45am
EE/CS 3-180
Nathan Baker (Washington University School of Medicine)
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.
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