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. 2022 Mar 22;7(13):11057–11067. doi: 10.1021/acsomega.1c07037

Table 2. Parameter Constant Coefficients in Models 1–3a.

    constant coefficient parameter
GBb EMc c1 c2 c3 c4 c5
OBC-II model 1d –9.515405 0.000148 –0.001327    
  model 2e –7.151102 0.000159 –0.000811 0.283298  
  model 3f –12.505926 0.000182 –0.001518 0.971501 0.738526
GBneck model 1 –9.525939 0.000155 –0.001369    
  model 2 –7.129749 0.00016 –0.000882 0.288981  
  model 3 –11.449473 0.000184 –0.001839 0.897985 0.680234
GBneck2 model 1 –9.511868 0.000153 –0.0013835    
  model 2 –7.038626 0.000161 –0.000852 0.296255  
  model 3 –12.070194 0.000147 –0.001632 1.049871 0.777386
a

Constant coefficient parameters of three energy models (eqs 1–3) and the GB model used in energy minimizations are summarized for the PPI-46 data set with ϵin = 1.

b

GB model.

c

Energy model.

d

MM/PB model (eq 1).

e

MM/PBSA model (eq 2).

f

MM/PBSA/E model (eq 3) with parameters σ = 1.20, r = 0.8, and cutoff radius 4.0 Å.