Table 1. Properties of the hydration shell of Cl2 with different solvent environments at 60°C.
| No. of H bonds
|
||||||
|---|---|---|---|---|---|---|
| Simulation | No. of waters | No. of ureas | No. of TMAOs | Water—protein | Urea—protein | TMAO—protein |
| Pure water | 159 | — | — | 127 | — | — |
| 8 M urea | 157 | 44 | — | 113 | 36 | — |
| 4 M TMAO | 110 | — | 27 | 103 | — | 17 |
| 8 M urea/4 M TMAO | 123 | 45 | 18 | 84 | 30 | 9 |
The hydration shell is defined as any solvent molecules with heavy-atom distances ≤3.5 Å from the protein. H bonds required a donor—acceptor distance of ≤2.6 Å and a H bonding angle within 35° of linearity. All values are averages over the last 2 ns of the simulation.