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. Author manuscript; available in PMC: 2012 Jan 24.
Published in final edited form as: J Chem Inf Model. 2010 Nov 30;51(1):69–82. doi: 10.1021/ci100275a

Table 2.

The correlation coefficients and unsigned mean errors (UMEs) using different solute dielectric constants in the MM/PBSA calculations.

εin=1 εin=2 εin=4
r UME r UME r UME
α-thrombin 0.45 23.26 0.69 13.83 0.81 19.81
avidin 0.92 7.63 0.67 3.85 0.51 4.99
cytochrome C peroxidase 0.27 3.62 0.00 2.88 −0.33 4.51
neuraminidase −0.20 13.83 0.28 6.15 0.68 2.26
P450cam 0.72 5.86 0.69 2.76 0.68 5.13
penicillopepsin 0.29 19.87 0.41 2.84 0.32 10.09