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. Author manuscript; available in PMC: 2014 Oct 28.
Published in final edited form as: J Chem Inf Model. 2013 Oct 8;53(10):2659–2670. doi: 10.1021/ci400312v

Table 5.

Correlation Coefficients for MM-PBSA Calculations with Different Dielectric Constants

Dielectric Constant Rp ρ τ ΔΔGRMSa ΔΔGMEDb
Set 1 complexes
1 0.37 0.40 0.25 4.37 3.51
2 0.76 0.80 0.60 23.53 23.24
3 0.81 0.83 0.65 25.04 23.69
4 0.84 0.85 0.69 24.63 23.13
5 0.85 0.89 0.76 24.03 21.89
6 0.86 0.89 0.76 23.49 20.44
7 0.87 0.89 0.76 23.04 19.29
8 0.88 0.89 0.76 22.67 18.36
9 0.88 0.91 0.78 22.36 17.59
10 0.89 0.91 0.78 22.10 16.96
15 0.89 0.91 0.76 21.26 14.92
20 0.90 0.91 0.76 20.82 13.83
a

Root-mean-square deviation of the calculated free energy deviation from experimental energy

b

Median of the calculated free energy deviation from experimental energy.