On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.

@article{Levy2003OnTN,
  title={On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.},
  author={Ronald M. Levy and Linda Yu Zhang and Emilio Gallicchio and Anthony K. Felts},
  journal={Journal of the American Chemical Society},
  year={2003},
  volume={125 31},
  pages={9523-30}
}
Implicit solvent hydration free energy models are an important component of most modern computational methods aimed at protein structure prediction, binding affinity prediction, and modeling of conformational equilibria. The nonpolar component of the hydration free energy, consisting of a repulsive cavity term and an attractive van der Waals solute-solvent interaction term, is often modeled using estimators based on the solvent exposed solute surface area. In this paper, we analyze the accuracy… CONTINUE READING