Persistence degree (P-degree), relative solvent-accessible surface area (R-SASA), and average energy values of individual salt bridges during MD simulations of AQN at 343 K.
| Salt bridgea | P-degree (%) | R-SASA (%) | ΔΔGdslv-sbb (kcal mol−1) | ΔΔGbrd-sbc (kcal mol−1) | ΔΔGprt-sbd (kcal mol−1) | ΔΔGtot-sbe (kcal mol−1) |
|---|---|---|---|---|---|---|
| Arg12-Asp187 (c) | 100 | 2.7 | 21.5 (1.9) | −15.5 (1.6) | −8.8 (1.4) | −2.8 (1.5) |
| Asp17-Arg260 (c) | 99 | 42.9 | 8.4 (0.9) | −7.6 (1.3) | −2.0 (0.7) | −1.2 (0.9) |
| Arg31-Glu239 (c) | 66 | 45.6 | 10.6 (2.5) | −5.6 (3.7) | −15.1 (3.2) | −10.1 (2.7) |
| Arg43-Asp214b (c) | 28 | 40.6 | 7.4 (3.2) | −2.9 (3.9) | −6.2 (3.1) | −1.7 (2.4) |
| Arg47-Asp214b | 20 | 59.7 | 5.1 (2.4) | −1.4 (1.5) | −7.1 (6.2) | −3.4 (4.2) |
| Asp58-Arg94 (c) | 100 | 11.6 | 21.7 (1.6) | −9.8 (2.0) | −22.2 (3.0) | −10.3 (2.5) |
| Arg94-Asp97 | 37 | 21.0 | 12.5 (2.4) | −1.8 (1.2) | −17.7 (6.5) | −7.0 (4.3) |
| Asp112-Arg116 | 81 | 56.6 | 5.3 (1.7) | −5.2 (2.5) | −0.7 (0.5) | −0.6 (1.0) |
| Asp142-Arg173 (c) | 94 | 23.8 | 16.0 (2.4) | −10.5 (2.7) | −8.6 (1.8) | −3.2 (1.9) |
| Lys146-Glu176 | 62 | 47.9 | 5.3 (3.0) | −4.8 (3.5) | −2.5 (1.9) | −2.0 (1.9) |
a
Crystal salt bridges retained during MD simulations are followed by ‘c’ in parentheses.
b
The desolvation penalty term. SD is in parentheses.
c
The bridge energy term. SD is in parentheses.
d
The protein energy term. SD is in parentheses.
e
The total electrostatic free energy (or electrostatic strength). SD is in parentheses.