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. Author manuscript; available in PMC: 2020 Sep 10.
Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Figure 8.

Figure 8.

Water pair interaction geometries with acidic sugars. Interactions (a) and (b) have the water HO bond collinear with the C5-O5-C1 angle bisector, with the water molecule in the same plane as the C5-O5-C1 atoms; interactions (c) and (d) have the water molecule forming a tetrahedral interaction with the O5, with the water molecule perpendicular to the plane of the C5-O5-C1 atoms; interactions (e) and (f) have the water HO bond collinear with the C5-O5-C1 angle bisector, with the water molecule perpendicular to the plane of the C5-O5-C1 atoms; and interaction (g) has the C5-H5 vector collinear with the water HOH angle bisector. (All molecular graphics were prepared with VMD155)