Comment on "can a continuum solvent model reproduce the free energy landscape of a β-hairpin folding in water?" The Poisson-Boltzmann equation

Abstract

The possibility of reproducing the free energy landscape of a β-Hairpin folding in water with a continuum solvent Poisson-Boltzmann (GB) model was analyzed. The free energy landscape was obtained through a histogram analysis on the probability distribution. The free energy contour map from the PB model was significantly different from that of the explicit solvent, even though it showed improvement over that of the generalized Born (GB) model. It was suggested that the continuum solvent model, either GB or PB, has no structural features, thus, it will not be able to predict solvent discretness effects and dewetting phenomena.