Table 1.
Number of water molecules in the first shell around the sugar oxygens (On) by integrating the On-O radial distribution function to 3.4 Å. The average standard deviations of glucose, trehalose, and sucrose respectively were 0.07, 0.08, and 0.09 in SSDQO1, 0.07, 0.08, and 0.07 in SSDQO:SPC/E, and 0.08, 0.08, and 0.06 in SPC/E. Numbers where the last digit is in italics have standard deviations of 0.10 or higher.
Oxygen | Glucose | Trehalose | Sucrose | ||||||
---|---|---|---|---|---|---|---|---|---|
SSDQO1 | SSDQO: SPC/E |
SPC/E | SSDQO1 | SSDQO: SPC/E |
SPC/E | SSDQO1 | SSDQO: SPC/E |
SPC/E | |
1 | 2.49 | 2.68 | 2.55 | 0.06 | 0.08 | 0.06 | 0.44 | 0.50 | 0.38 |
2 | 3.20 | 3.42 | 3.21 | 2.68 | 2.71 | 2.59 | 1.83 | 1.98 | 1.94 |
3 | 2.86 | 3.04 | 2.84 | 2.93 | 2.90 | 2.81 | 3.14 | 3.17 | 3.00 |
4 | 2.79 | 2.77 | 2.79 | 2.52 | 2.61 | 2.48 | 2.52 | 2.53 | 2.53 |
5 | 1.19 | 1.10 | 1.10 | 0.91 | 0.91 | 0.74 | 0.53 | 0.50 | 0.48 |
6 | 3.15 | 3.25 | 3.10 | 2.79 | 2.70 | 2.62 | 2.85 | 3.08 | 2.91 |
2´ | - | - | - | 2.85 | 2.98 | 2.92 | 2.11 | 2.16 | 2.03 |
3´ | - | - | - | 2.50 | 2.70 | 2.63 | 3.02 | 3.12 | 3.06 |
4´ | - | - | - | 2.63 | 2.78 | 2.76 | 2.79 | 2.89 | 2.80 |
5´ | - | - | - | 0.63 | 0.59 | 0.56 | 0.57 | 0.43 | 0.44 |
6´ | - | - | - | 3.13 | 3.29 | 3.22 | 1.58 | 1.65 | 1.49 |