Table 4. Properties of Water Exchange from Simulations and Experimentsa.
| N | k [s–1] | ΔF* [kBT] | |
|---|---|---|---|
| microMg(TIP3P)26 | 376 ± 56 | (8.04 ± 1) × 105 | 15.9 |
| nanoMg(TIP3P)26 | 52 086 ± 120 | (1.11 ± 0.003) × 108 | 11.5 |
| microMg(SPC/E) | 452 ± 52 | (9.62 ± 1) × 105 | 15.5 |
| nanoMg(SPC/E) | 47 472 ± 3620 | (1.01 ± 0.08) × 108 | 11.2 |
| microMg(TIP3P-fb) | 184 ± 4 | (3.94 ± 0.09) × 105 | 16.1 |
| nanoMg(TIP3P-fb) | 1344 ± 20 | (2.88 ± 0.05) × 106 | 14.1 |
| microMg(TIP4P/2005) | 308 ± 16 | (6.56 ± 0.4) × 105 | 15.5 |
| nanoMg(TIP4P/2005) | 1554 ± 90 | (3.32 ± 0.2) × 106 | 14.1 |
| microMg(TIP4P-Ew) | 660 ± 16 | (1.41 ± 0.03) × 106 | 15.0 |
| nanoMg(TIP4P-Ew) | 8618 ± 262 | (1.84 ± 0.06) × 107 | 12.6 |
| microMg(TIP4P-D) | 312 ± 8 | (6.65 ± 0.2) × 105 | 15.4 |
| nanoMg(TIP4P-D) | 1780 ± 20 | (3.80 ± 0.05) × 106 | 13.7 |
| exp. | 248,74 31473 | 5.3 × 105 from ref (73), 6.7 × 105 from ref (74) | n.a. |
a
Number of transitions N in 1 μs for different Mg2+ parameters in 1 M MgCl2 solutions. The experimental value73,74 is obtained from eq S3. The rate constant k is calculated from the number of transitions N for microMg and nanoMg and eq S3. The errors for N and k are obtained from block averaging. ΔF* is the free energy difference between the top and the first minimum (Figure 4B). Values for parameters in TIP3P are taken from ref (26).