Figure 2.

Comparison of the representative structures with the lowest free energy from the explicit (a) and implicit (b) solvent simulations. The hydrophobic residues (W43, Y45, F52, and V54) are represented by space-fill, charged residues (E42, D46, D47, K50, and E56) are represented by sticks with positively charged residues colored blue and negatively charged residues colored red, and the rest are represented by ribbons. The implicit solvent structure show very different features compared with the explicit solvent structure (see text for details).