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. 2006 Aug 25;91(10):3664–3672. doi: 10.1529/biophysj.106.081877

FIGURE 1.

FIGURE 1

Properties of the protofibril-inhibitor-water system averaged over all simulations. (Top) Atom contacts between the protofibril and four phenol red molecules (within 5 Å cutoff). (Middle) Number of water molecules in the first (0.0–3.4 Å) and second (3.4–5.0 Å) solvation shells of the solute (the protofibril and the phenol red molecules). (Bottom) The potential energy changes of the solution, solute, solvent, and the interaction energy change of solute-solvent upon the binding of the phenol red molecules to the protofibril.