Table 3.
The number of intramolecular hydrogen bonds for the different lipase variants and the number of hydrogen bonds interaction between the polymer surfactants and cationized enzyme in aqueous conditions.
| Enzyme | T (K)a | # of Hbond Enzyme/Enzymeb | # of Hbond Enzyme/S2(S7) | |||
|---|---|---|---|---|---|---|
| Headc | Bodyd | Normalized by # of molecules | ||||
| Head | Body | |||||
| RML | 298 | 218 ± 4 | — | — | — | — |
| 348 | 217 ± 3 | — | — | — | — | |
| 368 | 212 ± 3 | — | — | — | — | |
| cRML60 | 298 | 205 ± 2 | — | — | — | — |
| 348 | 207 ± 5 | — | — | — | — | |
| 368 | 201 ± 9 | — | — | — | — | |
| cRML60-S2 (27 × S2) | 298 | 211 ± 3 | 34.6 ± 3.3 | 13.9 ± 2.1 | 1.3 ± 0.1 | 0.5 ± 0.1 |
| 348 | 204 ± 8 | 36.0 ± 3.0 | 9.9 ± 1.6 | 1.3 ± 0.1 | 0.4 ± 0.1 | |
| 368 | 200 ± 3 | 37.6 ± 5.4 | 12.9 ± 0.4 | 1.4 ± 0.2 | 0.5 ± 0.1 | |
| cRML60-S7 (24 × S7) | 298 | 214 ± 2 | 20.6 ± 3.7 | 24.5 ± 4.3 | 0.9 ± 0.2 | 1.0 ± 0.2 |
| 348 | 201 ± 2 | 20.9 ± 2.0 | 24.7 ± 4.3 | 0.9 ± 0.1 | 1.0 ± 0.2 | |
| 368 | 207 ± 2 | 22.5 ± 0.4 | 23.1 ± 1.8 | 0.9 ± 0.1 | 1.0 ± 0.1 | |
The results presented are the average of three replicates for the last 100 ns of 500 ns of MD simulations.
aT = Temperature; bNumber of intramolecular hydrogen bonds of the enzyme; cHead = COO−;
dBody = (-OCH2CH2-)n.