Table 3. Linear Response Correlations Using eq 5 for Individual Steps: Optimized Coefficients and Descriptive Statistical Indices^a.

step	α × 10–3(mol/kcal)b	β × 10–4(mol/kcal)c	γ × 10–3(1/Å2)d	κ	r2	RMSE
1. docking	0.0878 ± 0.115			7.292 ± 0.238	0.002	0.741
2. QM/MM optimization	–0.3868 ± 21.25		–7.354 ± 46.51	4.107 ± 27.44	0.202	0.663
3. MD simulation	10.47 ± 54.29	5.709 ± 62.32	–11.61 ± 86.56	5.417 ± 38.22	0.353	0.597
4. single-point QM/MM	–1.326 ± 0.591		–7.761 ± 2.261	1.160 ± 0.358	0.906	0.228

^aThe squared correlation coefficient (r²) and the root-mean-square error (RMSE).

^bScales the QM/MM energy term (eq 5) in rows 2 and 4, and the vdW energy term in row 3.

^cScales the electrostatic energy term.

^dScales the SASA term.