TABLE 3.
Average number of hydrogen bonds and probability of hydrogen bond formation between all species present in the simulations at 325 K
| TRH–DPPC
|
TRH–TRH
|
TRH–water
|
DPPC–water
|
||||||
|---|---|---|---|---|---|---|---|---|---|
| CTRH | 1 m | 2 m | 1 m | 2 m | 1 m | 2 m | 0 m | 1 m | 2 m |
| H-bonds | 95.70 | 114.52 | 25.97 | 93.74 | 683.19 | 1373.00 | 552.06 | 449.48 | 435.52 |
| SD | 8.77 | 6.16 | 4.08 | 8.85 | 15.99 | 28.27 | 12.38 | 10.22 | 12.94 |
| Probability (%) | 1.168 | 0.699 | 0.652 | 0.567 | 0.320 | 0.321 | 0.118 | 0.105 | 0.102 |
| SD (%) | 0.141 | 0.046 | 0.163 | 0.053 | 0.007 | 0.007 | 0.003 | 0.002 | 0.003 |
Standard deviations (SD) are reported for the two quantities. The averages are calculated over the interval 2.0–6.0 ns for each simulation.