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. Author manuscript; available in PMC: 2008 Aug 31.

Published in final edited form as: J Mol Biol. 2007 Jun 9;371(5):1405–1419. doi: 10.1016/j.jmb.2007.06.003

Table 2.

Calculated average binding free energy (kcal/mol)

	Single		Separate Trajectory
	Trajectory		U1A closed			U1A open		MP2/
	GB^OBC(I)^a	σ^b	GB^OBC(I)^a	σ^b	LR^a	GB^OBC(I)^a	σ^b	6−311G(d,p)^a	EXPT^c
Wild Type	−62.1	3.7	−57.7	3.5	−12.3	−23.1	3.4	1.7	−12.7±0.3
	(0.0)		(0.0)		(0.0)	(0.0)		(0.0)	(0.0)
F56A	−43.8	4.0	−37.4	3.8	−6.8	2.7	3.5	4.0	−7.2±0.3
	(18.3)		(20.3)		(5.5)	(25.9)		(2.4)	(5.5)
F56L	−52.5	3.7	−52.3	3.6	−10.7	−0.4	3.3	2.4	−8.6±0.3
	(9.6)		(5.4)		(1.6)	(22.7)		(0.7)	(4.1)
F56W	−68.9	3.6	−55.2	3.7	−11.4	−19.4	3.3	2.4	−12.7±0.3
	(−6.8)		(2.4)		(0.9)	(3.8)		(0.7)	(0.0)

^a

ΔΔGs relative to wild type are reported in parentheses.

^b

Standard error of mean values.

^c

Experimental binding free energies determined by Baranger and coworkers.¹²,¹³