Implicit solvent models are important components of modern  biomolecular simulation methodology due to their efficiency and dramatic  reduction of dimensionality. However, such models are often constructed  in an ad hoc manner with an arbitrary decomposition and specification  of the polar and nonpolar components. In this talk, we review current  implicit solvent models and suggest a new free energy functional which  combines both polar and nonpolar solvation terms in a common  self-consistent framework. Upon variation, this new free energy  functional yields the traditional Poisson-Boltzmann equation as well as a  new geometric flow equation.   These equations are being used to  calculate the solvation energies of small polar molecules to assess the  performance of this new methodology.  Optimization of this solvation  model has revealed strong correlation between pressure and surface  tension contributions to the nonpolar solvation contributions and  suggests new ways in which to parameterize these models.

Geometric flow for biomolecular solvation

243rd National Meeting (2012)

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