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. Author manuscript; available in PMC: 2015 Jul 30.
Published in final edited form as: J Theor Comput Chem. 2014 Apr 8;13(3):1440006. doi: 10.1142/S0219633614400069

Figure 4.

Figure 4

Average (RMS) error in the PB electrostatic solvation free energy ΔGel as a function of the solvent probe radius ρw used to define the dielectric boundary (solute/solvent surface). The error is calculated relative to the explicit solvent (TIP3P) reference. Different definitions of the boundary are accessed by varying the solvent probe radius within the Lee-Richards MS definition: the vdW surface corresponds to ρw =0. The calculations are performed for 19 small proteins(Left) and 248 small molecules (Right), for three sets of atomic radii shown in the legend box.