TUD Organische ChemieImmelGraphicsMolArch+AnimationsMolecular Models of SucroseView or Print (this frame only)View or Print (this frame only)

Molecular Models of Sucrose

F. W. Lichtenthaler, S. Immel, and U. Kreis, Starch/Stärke 1991, 43, 121-132.
S. Immel and F. W. Lichtenthaler, Liebigs Ann. Chem. 1995, 1925-1937.
F. W. Lichtenthaler, S. Immel, and P. Pokinskyj, Liebigs Ann. Chem. 1995, 1938-1947.
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[1]). 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.


Sucrose molecular models
   Sucrose formula

sucrose

References
[1]
(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, 29, 992-1023.

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