TUD Organische ChemieImmelStructuresCHIME - Cyclodextrins Isomers (Informations)View or Print this frame onlyView or Print (this frame only)

Cyclodextrins (CDs) and Non-Glucose Cyclooligosaccharides:
Cyclomannins (CMs), Cycloaltrins (CAs), and Cyclogalactins (CGs)

Molecular Modeling of Saccharides, Part IV. Cyclodextrins, Cyclomannins, and Cyclogalactins with five and six (1→4)-linked Sugar Units: a Comparative Assessment of their Conformations and Hydrophobicity Potential Profiles.
F. W. Lichtenthaler and S. Immel, Tetrahedron: Asymmetry 1994, 5, 2045-2060.
Abstract

Computer-aided generation of the 3d-geometries and the contact surfaces for the cyclodextrins and cyclooligosaccharides composed of mannose, altrose, and galactose provides a lucid picture on their molecular architecture, most notably their cavity dimensions. The MOLCAD program[1] mediated computation of the molecular lipophilicity patterns (MLPs), projected in color-coded form onto the respective contact surfaces allow for the first time a detailed localization of hydrophobic and hydrophilic domains, which determine to a substantial degree the capabilities of these cyclooligosaccharides for inclusion complex formation.

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References

  1. SYBYL-MOLCAD module: (a) J. Brickmann, MOLCAD - MOLecular Computer Aided Design, Technical University of Darmstadt, 1992. The major part of the MOLCAD program is included in the MOLCAD-module of the SYBIL package of TRIPOS Associates, St. Louis, USA. - (b) J. Brickmann and M. Waldherr-Teschner, Labo (Hoppenstedt Verlag, Darmstadt) 1989, 10, 7-14; Informationstechnik (Oldenburg Verlag, München) 1991, 33, 83-90. - (c) J. Brickmann, J. Chim. Phys. 1992, 89, 1709-1721. - (d) M. Waldherr-Teschner, T. Goetze, W. Heiden, M. Knoblauch, H. Vollhardt, and J. Brickmann, in: Advances in Scientific Visualization (Eds.: F. H. Post, A. J. S. Hin), Springer Verlag, Heidelberg, 1992, pp. 58-67. - (e) J. Brickmann, T. Goetze, W. Heiden, G. Moeckel, S. Reiling, H. Vollhardt, and C.-D. Zachmann, Interactive Visualization of Molecular Scenarios with MOLCAD/SYBIL, in: Data Visualization in Molecular Science - Tools for Insight and Innovation (Ed.: J. E. Bowie), Addison-Wesley Publishing Company Inc., Reading, Mass., 1995, pp. 83-97.

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