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. Author manuscript; available in PMC: 2011 May 17.
Published in final edited form as: Chem Phys Lett. 2010 May 17;491(4-6):218–223. doi: 10.1016/j.cplett.2010.04.020

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
- - - 2.85 2.98 2.92 2.11 2.16 2.03
- - - 2.50 2.70 2.63 3.02 3.12 3.06
- - - 2.63 2.78 2.76 2.79 2.89 2.80
- - - 0.63 0.59 0.56 0.57 0.43 0.44
- - - 3.13 3.29 3.22 1.58 1.65 1.49