Table 1:

Selected stationary points from the glycine, alanine, and valine dipeptide free energy surfaces shown in Fig. 4.

Label	vFEP (B-spline)			MBAR (B-spline)			vFEP (Cubic)
	Φ Deg.	ψ Deg.	ΔG kcal/mol	Φ Deg.	ψ Deg.	ΔG kcal/mol	Φ Deg.	ψ Deg.	ΔG kcal/mol
Glycine
(1)	68.9	206.8	0.03	67.9	203.1	0.05	66.6	206.3	−0.05
(1–2)	122.7	179.1	1.65	125.8	182.2	1.58	124.3	170.2	1.44
(2)	181.0	181.7	0.60	183.8	177.6	0.54	182.7	181.1	0.80
(2–3)	235.1	170.7	1.69	235.0	169.0	1.64	234.5	173.3	1.83
(3)	287.8	168.2	0.00	288.7	164.6	0.00	287.8	169.8	0.00
Alanine
(1)	52.4	32.7	0.81	52.9	33.6	0.73	52.8	33.6	1.42
(1–2)	59.2	112.3	4.45	58.9	111.6	4.37	59.2	112.3	5.08
(2)	61.0	168.4	2.76	60.7	163.5	2.75	60.9	170.8	3.37
(2–3)	127.4	150.0	13.20	127.5	149.3	13.06	127.1	150.6	13.69
(3)	211.3	158.3	0.88	210.8	157.9	0.81	212.3	157.0	1.40
(3–4)	243.7	156.1	1.63	244.5	155.9	1.57	241.5	157.6	1.95
(4)	291.9	154.0	0.00	292.3	152.6	0.00	292.7	153.2	0.00
Valine
(1)	55.6	49.9	1.92	55.9	49.4	1.98	55.4	50.7	2.80
(1–2)	59.4	98.0	2.80	59.5	98.5	2.88	59.7	100.5	3.67
(2)	65.0	128.5	2.46	65.1	129.2	2.59	66.1	127.9	3.45
(2–3)	135.1	134.0	14.56	135.6	133.2	14.62	135.4	132.6	15.14
(3)	292.2	133.0	0.00	292.3	133.5	0.00	293.4	133.9	0.00