Table 1.
Binding free energies during the association stage
| Model I | Model II | Model III | Model IV | Model V | Model VI | |
|---|---|---|---|---|---|---|
| ΔEele,MD | −5962(170) | −5086(160) | −4897(179) | −5539(160) | −4394(120) | −3825(97) |
| ΔGp,MD | 5942(161) | 5064(155) | 4894(184) | 5528(160) | 4377(124) | 3840(94) |
| ΔGnp,MD | −46(2) | −30(3) | −25(4) | −38(4) | −24(3) | −26(2) |
| ΔEvdw,MD | −341(32) | −220(28) | −216(28) | −284(35) | −193(21) | −249(22) |
| ΔGele,MD | −20(22) | −23(15) | −4(25) | −12(18) | −17(13) | 14(12) |
| ΔGtot,MD (w/o ΔSMD) | −406(31) | −272(29) | −245(30) | −333(34) | −234(22) | −261(23) |
| −TΔSMD | 166 | 91 | 72 | 109 | 132 | 90 |
| ΔGtot,MD (w/ΔSMD) | −240 | −182 | −172 | −224 | −102 | −171 |
| ΔΔGtot,MD (w/ΔSMD) | 0 | 58 | 68 | 16 | 138 | 69 |
All energies have units of kJ/mol with the average followed by standard deviation in parentheses except for the entropy term. ΔΔGtot,MD is the relative total binding energy compared to Model I.