Relative solvent-accessible surface area (R-SASA) and average energy values of individual salt-bridge networks during MD simulations of VPR (283 K), PRK (300 K), and AQN (343 K) at the respective habitat temperatures of the source organisms.
| Salt-bridge networka | Protein | R-SASAb (%) | ΔΔGdslv-ntwkc (kcal mol−1) | ΔΔGbrd-ntwkd (kcal mol−1) | ΔΔGprt-ntwke (kcal mol−1) | ΔΔGtot-ntwkf (kcal mol−1) |
|---|---|---|---|---|---|---|
| Asp58-Arg94-Asp61 (c) | VPR | 21.0 | 21.2 (1.0) | −6.5 (1.4) | −33.8 (4.2) | −19.2 (3.4) |
| Arg189-Asp263-Arg265 | VPR | 43.3 | 10.1 (2.3) | −2.2 (2.9) | −11.9 (2.5) | −4.0 (1.9) |
| Arg52-Glu50-Lys87 | PRK | 34.1 | 13.4 (2.9) | −7.6 (3.6) | −10.4 (1.4) | −4.6 (1.6) |
| Asp65-Lys94-Asp98 | PRK | 21.6 | 24.1 (5.8) | −9.6 (5.8) | −29.5 (7.5) | −15.0 (5.9) |
| Asp187-Arg12-Asp260 (c) | PRK | 20.8 | 19.3 (2.0) | −7.4 (1.4) | −30.2 (2.4) | −18.4 (2.1) |
| Arg43-Asp214b-Arg47 | AQN | 50.4 | 9.1 (3.3) | −4.0 (3.8) | −5.5 (2.7) | −0.4 (2.5) |
| Asp58-Arg94-Asp97 | AQN | 18.6 | 25.8 (2.7) | −10.9 (1.9) | −29.8 (7.3) | −15.0 (5.0) |
a
Crystal salt-bridge networks retained during MD simulations are followed by ‘c’ in parentheses.
b
R-SASA was calculated as the average of relative solvent-accessible surface areas of the network-participating residues.
c
The desolvation energy penalty term. SD is in parentheses.
d
The bridge energy term. SD is in parentheses.
e
The protein energy term. SD is in parentheses.
f
The total electrostatic free energy (or electrostatic strength). SD is in parentheses.