Table II.

hSMD results vs FEP results in comparison with experimental data (All in kcal/mol).

Ligand/PDB code	RTL/5HBS	J0Z/3HUK (Set I)	J0Z/3HUK (Set II)	265/2RBO	BNZ/4I7J
hSMD simulation time (ns)	728	480	480	440	378
$k_{\mathrm{B}}T\text{ ln}[Z_{m-1\infty }^L{Z}_{n\infty }^P/c_0{Z}_{m+n0}]$	+17.6	+6.1	+4.6	+7.8	+6.7
PMF difference ΔW0,∞	−30.2	−10.7	−10.1	−12.7	−11.5
hSMD ΔGbinding	−12.6±2.2	−4.6±1.2	−5.5±1.2	−4.9±1.2	−4.8±1.2
Experimental ΔGbinding	−10.9a	−4.5b	−4.5b	−4.9b	−4.5c
FEP alchemical ΔGbindingb		−1.3 (apo) −3.9 (holo)		−5.7 (apo) −11.4 (holo)

^aFrom Ref. [38].

^bFrom Ref. [20]. Top number computed with apo structure and bottom number with holo structure.

^cFrom Ref.[42].