. Author manuscript; available in PMC: 2011 Jul 8.

Published in final edited form as: Biopolymers. 2010 Jun;93(6):533–548. doi: 10.1002/bip.21392

Table 2.

Computed energetic contributions to the absolute total free energy for each model.^a,^b,^c

Model	Hybrid-11	Hybrid-22	Hybrid-12	Hybrid-21	all-propeller
ΔE_ELE	7971.7 (155.1)	7827.7 (137.6)	7889.6 (104.1)	8221.76 (111.7)	8989.0 (122.2)
ΔE_VDW	−488.7 (16.5)	−536.4 (19.5)	−512.1 (20.2)	−518.8 (19.1)	−496.5 (16.9)
ΔE_INT	2423.3 (28.8)	2464.6 (29.2)	2459.9 (31.8)	2420.8 (28.2)	2414.2 (26.7)
ΔE_GAS	9906.4 (154.7)	9755.8 (133)	9837.3 (96.6)	10123.8 (113.4)	10906.8 (121.2)
ΔE_SOLV-NP	65.5 (0.8)	61.8 (1.0)	64.1 (1.1)	61.6 (1.2)	64.6 (0.8)
ΔE_SOLV-ELE	−19303.9 (147.6)	−19133.2 (128.1)	−19201.6 (95.9)	−19507.6 (106.3)	−20367.8 (120.2)
ΔE_SOLV-TOTAL	−19238.4 (148.0)	−19071.4 (128.7)	−19137.5 (96.3)	−19445.9 (106.7)	−20303.2 (120.3)
ΔE_TOTAL-ELE	−11332.2 (20.3)	−11305.6 (23.7)	−11312.1 (19.3)	−11285.8 (21.17)	−11378.8 (35.9)
Δ_TSTOT	1310.6 (9.4)	1294.7 (8.5)	1301.6 (9.4)	1298.7 (9.1)	1317.6 (9.2)
ΔG_TOTAL	−10439 (29)	−10408 (31)	−10408 (31)	−10427 (34)	−10472 (27)

ΔE_ELE = electrostatic energy, ΔE_VDW = van der Waals energy, ΔE_INT = internal energy, ΔE_GAS =ΔE_ELE + ΔE_VDW + ΔE_INT, ΔE_SOLV-NP = non polar contribution to the solvation energy, ΔE_SOLV-ELE = polar contribution to the solvation energy, ΔE_SOLV-TOTAL = total solvation energy, ΔE_TOTAL-ELE = ΔE_ELE + ΔE_SOLV-ELE = total electrostatic energy, Δ_TSTOT = solute entropy.

The errors are given in parentheses as the standard deviations from the mean value.

All the values are expressed in kcal/mol