Table 2. Positioning Local PMF Regions Using Averaged LRA Estimates by Eq 32^a.

ξm0	ΔF(T1LOC → Tm)	ΔF(R1LOC → Rm)	ΔFLRA(Rm → Tm)
Reactants
–1.125	0.00	0.00	26.68	26.17 (0.00)b
–1.075	–0.01	0.05	26.54
–1.025	0.00	0.13	25.96
–0.975	0.06	0.23	26.43
–0.925	0.15	0.27	25.23
Transition State
0.025	0.00	0.00	25.86	25.11 (−1.06)b
0.075	0.29	0.45	24.99
0.125	0.47	0.75	25.60
0.175	0.52	0.93	25.11
0.225	0.44	0.90	23.97
Products
1.925	0.00	0.00	10.38	11.66 (−14.51)b
1.975	–0.01	0.16	12.29
2.025	0.04	0.33	12.30

^aThe first column (in Angstroms) is the bias center. The second and third columns are free energies of changing the bias, relative to the smallest (the most negative) bias in the group. The third column shows LRA estimates. All energies are given in kcal/mol.

^bRelative to the reactants region.