The following pages contain a selection of chemistry related computer graphics that were generated using the MolArch⁺ and MOLCAD molecular modeling program.

• Polysaccharides - Amylose, Cellulose, Inulin, and Galactan
• Small Cyclodextrins with 3-9 Glucose Units
• Large Cyclodextrins with 10, 14, 21, 26, and 38 Glucose Units
• Cyclodextrin Inclusion Complexes
• Cyclodextrin Isomers - Cyclomannins, Cycloaltrins, and Cyclogalactins
• Anhydro-Cyclodextrins
• Mono-Altro-Cyclodextrins
• Cycloaltrins
• Cyclogalactins
• Cyclofructins
• Cyclic Acetylenosaccharides
• Crown Acetals
• Sucrose
• Fructose
• High-Potency Sweeteners

Computational Details

Only basic information is given here, for a more detailed description of the procedures used see Ref. [1].

Molecular Geometries

All geometry analysis were performed using molecular mechanics and the PIMM88 and PIMM91 force field program [2]. Molecular dynamics simulations were carried out with the GROMOS [3] or CHARMM [4] force field. Solid-state geometries were obtained from the Cambridge Crystallographic data file (CCDF) [5] or are related to our own work [6].

Molecular Surfaces and Hydrophobicity Patterns

Calculation of the molecular contact surfaces [7], the molecular electrostatic potential profiles (MEP) [8], and the molecular lipophilicity patterns (MLP) [9] was performed with the MOLCAD molecular modeling program [10], the computational basics are given by Brickmann et al. in Ref. [8,9]. Surface coloring was achieved using texture mapping techniques [11], graphics were photographed from the computer screen of a SILICON-GRAPHICS workstation.

Molecular Graphics and Ribbon Models

All molecular graphics with blue or black backgrounds including all ribbon models were generated using the MolArch⁺ program in combination with the POVRAY Persistence of Vision(tm) Ray Tracer.

1. S. Immel, Ph.D. Thesis, Technical University of Darmstadt, 1995.
2. (a) H. J. Lindner, PIMM88 - Closed Shell PI-SCF-LCAO-MO- Molecular Mechanics Program, Technical University of Darmstadt, 1988. - (b) H. J. Lindner, Tetrahedron 1974, 30, 1127-1132. - (c) A. E. Smith, Ph.D. Thesis, Technical University of Darmstadt, 1989. - (d) A. E. Smith and H. J. Lindner, J. Comput.-Aided Mol. Des. 1991, 5, 235-262.
3. (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.
4. (a) B. R. Brooks, R. E.Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comp. Chem. 1983, 4, 187-217. - (b) CHARMM - Chemistry at HARvard Macromolecular Mechanics, 1996; http://yuri.harvard.edu/.
5. (a) Cambridge Crystallographic Data File, Version 5.09, 1995. - (b) F. H. Allen, S. A. Bellard, M. D. Brice, B. A. Cartwright, A. Doubleday, H. Higgs, T. Hummelink, B. G. Hummelink-Peters, O. Kennard, W. D. S. Motherwell, J. R. Rodgers, and D. G. Watson, Acta Crystallogr., Sect. B, 1979, 35, 2331-2339. - (c) F. H. Allen, O. Kennard, and R. Taylor, Acc. Chem. Res. 1983, 16, 146-153.
6. For additional informations see the list of publications.
7. (a) F. M. Richards, Ann. Rev. Biophys. Bioeng. 1977, 6, 151-176; Carlsberg. Res. Commun. 1979, 44, 47-63. - (b) M. L. Connolly, J. Appl. Cryst. 1983, 16, 548-558; Science 1983, 221, 709-713. (c) B. Lee and F. M. Richards, J. Mol. Biol. 1971, 55, 379-400.
8. (a) P. K. Weiner, R. Langridge, J. M. Blaney, R. Schaefer, and P. A. Kollman, Proc. Natl. Acad. Sci. USA 1982, 79, 3754-3758. - (b) C. E. Dykstra, Chem. Rev. 1993, 93, 2339- 2353.
9. W. Heiden, G. Moeckel, and J. Brickmann, J. Comput.-Aided Mol. Des. 1993, 7, 503-514.
10. (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 SYBYL 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, Muenchen) 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/SYBYL, 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.
11. M. Teschner, C. Henn, H. Vollhardt, S. Reiling, and J. Brickmann, J. Mol. Graphics 1994, 12, 98-105.