Table 4.
Number of contact of the polymer surfactants with the enzyme in aqueous conditions.
| Enzyme | T (K) | # of contacts | |||||
|---|---|---|---|---|---|---|---|
| Heada | Bodyb | Tailc | |||||
| BBd | SCe | BB | SC | BB | SC | ||
| cRML60-S2 (27 × S2) | 298 | 14.1 ± 4.8 | 176 ± 1.6 | 123 ± 2.0 | 728 ± 8.9 | 34.4 ± 1.4 | 255 ± 7.4 |
| 348 | 20.9 ± 3.0 | 178 ± 1.2 | 119 ± 1.1 | 703 ± 4.9 | 20.1 ± 5.2 | 216 ± 5.2 | |
| 368 | 26.0 ± 11 | 175 ± 13 | 122 ± 8 | 746 ± 4 | 22.4 ± 3.5 | 211 ± 4 | |
| cRML60-S7 (24 × S7) | 298 | 9.5 ± 3.9 | 133 ± 11 | 155 ± 15 | 887 ± 65 | 29.0 ± 8.1 | 238 ± 5 |
| 348 | 12.0 ± 3.0 | 132 ± 4 | 151 ± 10 | 912 ± 9 | 17.3 ± 0.3 | 144 ± 2 | |
| 368 | 12.9 ± 1.1 | 133 ± 5 | 170 ± 27 | 941 ± 109 | 18.3 ± 2.6 | 171 ± 18 | |
The results presented are the average of three replicates from the last 100 ns of 500 ns of MD simulations.
aHead = -COO−; Body = (-OCH2CH2-)n; cTail = CH3(CH2)11; dBB = Backbone; eSC = side chain.