Molecular dynamics and molecular mechanics simulations of saccharides and carbohydrate-polymers in aqueous solution with explicit incorporation of the solvent. Studies on the hydration of saccharides, cyclodextrins, and non-glucose cyclooligosaccharides.

For further details see:

• Metabolism of Sucrose and Its Five a-D-Glucosyl-D-fructose Isomers by Fusobacterium mortiferum.
  A. Pikis, S. Immel, S. A. Robrish, and J. Thompson, Microbiology 2002, 148, 843-852.
  
• Metabolism of Sucrose and Its Five Linkage-isomeric a-D-Glucosyl-D-fructoses by Klebsiella pneumoniae.
  J. Thompson, S. A. Robrish, S. Immel, F. W. Lichtenthaler, B. G. Hall, and A. Pikis, J. Biol. Chem. 2001, 276, 37415-37425.
  
• Atropdiastereoisomers of Ellagitannin Model Compounds: Configuration, Conformation, and Relative Stability of D-Glucose Diphenoyl Derivatives.
  S. Immel, K. Khanbabaee, Tetrahedron: Asymmetry 2000, 11, 2495-2507.
  
• The Hydrophobic Topographies of Amylose and its Blue Iodine Complex.
  S. Immel and F. W. Lichtenthaler, Starch/Stärke 2000, 52, 1-8.
  

Synthesis and structure of cyclodextrin derived crown acetals with 30-C-12, 35-C-14, and 40-C-16 skeletal backbones.

For further details see:

• MolArch⁺ Molecular Graphics Gallery
  
• Hydroxymethyl-substituted crown acetals with 35-C-14 and 40-C-16 skeletal backbones: Synthesis and molecular geometries.
  S. Immel, F. W. Lichtenthaler, H. J. Lindner, and T. Nakagawa, Tetrahedron: Asymmetry 2001, 12, 2767-2774.
  
• Synthesis and Molecular Geometry of an Achiral 30-Crown-12 Polyacetal from a-Cyclodextrin.
  S. Immel, T. Nakagawa, H. J. Lindner, and F. W. Lichtenthaler, Chem. Eur. J. 2000, 6, 3366-3371.
  

Synthesis, structure, and properties of cyclodextrin-derived flexible cyclooligosaccharides (e.g. cycloaltrins, mono-altro-cyclodextrins, cyclofructins, etc.). Molecular recognition of guest molecules by cyclodextrins and flexible non-glucose cyclooligosaccharides via the "induced-fit" mechanism.

For further details see:

• MolArch⁺ Molecular Graphics Gallery
  
• Solution Geometries and Lipophilicity Patterns of a-Cycloaltrin.
  S. Immel, K. Fujita, and F. W. Lichtenthaler, Chem. Eur. J. 1999, 5, 3185-3192.
  
• Guest-Induced Conformational Change in a Flexible Host: Mono-Altro-b-Cyclodextrin.
  K. Fujita, W.-H. Chen, D.-Q. Yuan, Y. Nogami, T. Koga, T. Fujioka, K. Mihashi, S. Immel, and F. W. Lichtenthaler, Tetrahedron: Asymmetry 1999, 10, 1689-1696.
  
• Conformations and Lipophilicity Profiles of some Cyclic b(1->3)- and b(1->6)-linked Oligogalactofuranosides.
  H. Gohlke, S. Immel, and F. W. Lichtenthaler, Carbohydr. Res. 1999, 321, 96-104.
  
• Cyclofructins with Six to Ten b(1->2)-linked Fructofuranose Units: Geometries, Electrostatic Profiles, Lipophilicity Patterns, and Potential for Inclusion Complex Formation.
  S. Immel, G. E. Schmitt, and F. W. Lichtenthaler, Carbohydr. Res. 1998, 313, 91-105.
  

Synthesis, structure, and properties of intra- and intermolecular bridged cyclodextrin derivatives. Formation of inclusion complexes via the "lock-and-key" type behavior.

For further details see:

• MolArch⁺ Molecular Graphics Gallery
  
• The First Successful Crystallographic Characterization of a Cyclodextrin Dimer: Efficient Synthesis and Molecular Geometry of a Doubly Sulfur-bridged b-Cyclodextrin.
  D.-Q. Yuan, S. Immel, K. Koga, M. Yamaguchi, and K. Fujita, Chem. Eur. J. 2003, 9, in press.
  
• Two Stereoisomeric 3^I,2^II-Anhydro-a-cyclodextrins: A Molecular Dynamics and Crystallographic Study.
  S. Immel, K. Fujita, M. Fukudome, and M. Bolte, Carbohydr. Res. 2001, 336, 297-308.
  

Visualization of molecular electrostatic potentials and lipophilicity patterns. Development and programming of visualization tools for molecular graphics and animations.

For further details see:

• MolArch⁺ Molecular Graphics Gallery
  
• The 2,3-Anhydro-a-Cyclomannin - 1-Propanol Hexahydrate: Topography, Lipophilicity Pattern, and Solid-state Architecture.
  S. Immel, F. W. Lichtenthaler, H. J. Lindner, K. Fujita, M. Fukudome, and Y. Nogami, Tetrahedron: Asymmetry 2000, 11, 27-36.
  
• The Lipophilicity Patterns of Cyclodextrins and of Non-glucose Cyclooligosaccharides.
  F. W. Lichtenthaler and S. Immel, J. Inclusion Phenom. Mol. Recognit. Chem. 1996, 25, 3-16.
  

Structure-Sweetness Relationships of sucrose, sucralose, fructose, and non-carbohydrate high-potency sweeteners.

For further details see:

• Sucrose, Sucralose, and Fructose: Correlations Between Hydrophobicity Potential Profiles and AH-B-X Assignments.
  F. W. Lichtenthaler and S. Immel, in: Sweet Taste Chemoreception (Eds.: M. Mathlouthi, J. A. Kanters, and G. G. Birch), Elsevier Appl. Science, London/New York, 1993, pp. 21-53.