TABLE 4.
Ēloop(m) | Ēwater (m) | Ētotal (m) | |||
---|---|---|---|---|---|
Free | −108.3 ± 2 | −1021.9 ± 2 | −1130.8 ± 0.5 | 31.2 ± 0.5 | |
Bound | −106.6 ± 0.7 | −1016.5 ± 1.5 | −1123.0 ± 1.5 | 35.5 ± 0.4 | |
Free-Bound | ΔEloop | ΔEwater | ΔEtotal | ΔFwater | |
−1.7 ± 0.9 | −5.4 ± 2.5 | −7.2 ± 1.2 | −4.4 ± 0.7 |
Ēloop(m) (eq 25) is the loop-loop and loop-template average energy for microstate m, Ēwater(m) (eq 30) is the water-water, water-loop, and water-template average energy for m where Ē total (m) is their sum. (eq 28) is the average free energy of water for fixed loop structures. The corresponding differences are ΔEloop (eq 26), ΔEwater (eq 31), ΔEtotal (eq 32), and ΔFtotal (eq 33). All results are in kcal/mol, where is defined up to an additive constant which is the same for both microstates.