Table 3. Free-Energy Change upon N1-PVR Binding^a.

free energy (kJ mol−1)
		uncertainties
change		σΔG̅d	σΔG̅(%)e
ΔG̅expbindb	−62.2	1.8	3
ΔG̅bindc	−61.1	5.4	9

	ΔGbind(N)f	σΔGig	σΔGi(%)
i = 1	−63.7	11.0	17
i = 2	−55.3	9.0	16
i = 3	−55.8	10.1	18
i = 4	−80.6	9.9	12
i = 5	−50.1	9.7	19

^aThe average ΔG̅^exp_bind value from repeated experiments can be compared with the IT-TI ΔG̅_bind estimate. Corresponding ΔG̅_bind(N) values from individual standard TI trajectories are also reported.

^bDerived using data in refs (21), (51), and (52) (see Supporting Information, Table S4).

^cEquation 2.

^dEquation 5, with propagated uncertainties as in eq 6.

^eEquation 7.

^fEquation 1, N = 5.

^gEquation 4.