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S. Immel and F. W. Lichtenthaler, Liebigs Ann. Chem.1995, 1925-1937.
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Sucrose, the "royal carbohydrate", has been the world's most abundantly
produced organic compound, and this in paralleled purity. The solution
conformation of sucrose in water was investigated using molecular dynamics
with explicit incorporation of water (sucrose in a truncated octahedron
periodic box with 571 water molecules) and umbrella sampling techniques
(GROMOS force-field). Based on these
molecular modelings, we have found with high signifigance a water molecule
bridging the two sugar moieties through hydrogen bonding interactions. The
animation displays a 'morphed' sequence of sucrose molecular models
(including the bridging water molecule): the wire-model is slowly
transformed into the capped-stick, the ball-and-stick, and finally the
CPK molecular model.
(a) W. F. van Gunsteren and H. J. C. Berendsen, Groningen Molecular
Simulation (GROMOS) Library Manual, Biomos, Nijenborgh 16, Groningen,
The Netherlands, 1987. - (b) W. F. van Gunsteren and H. J.
C. Berendsen, Angew. Chem.1990, 102,
1020-1055; Angew. Chem. Int. Ed. Engl.1990,