Table 3. Comparison of ratio water-urea in the first solvation shell (FSS) and in the bulk (BULK).
| RatioWU * | ON2FSS1 - BULK2 | P99FSS - BULK | C22FSS - BULK |
| All α | 3.39–6.26 | 3.01–6.45 | 5.03–5.87 |
| All β | 3.56–6.43 | 3.13–6.52 | 5.12–5.89 |
| α/β | 3.22–6.24 | 3.09–6.21 | 4.93–5.94 |
| Small | 3.46–6.17 | 2.94–6.33 | 4.95–6.19 |
Values are the average along the simulation, SD is always lower than 0.2.
values are the average along the simulation, standard deviation is always lower than 0.2,
Å cutoff to protein,1 FSS defined by a maximum 5
Å.2 BULK defined by a minimum cutoff of 6