Chapter 18. Travelling through the Potential Energy Surface of Sialyl Lewisx

  1. Yves Chapleur
  1. A. Imberty1,
  2. S. Perez2

Published Online: 28 JAN 2005

DOI: 10.1002/3527603239.ch18

Book Title

Carbohydrate Mimics: Concepts and Methods

Carbohydrate Mimics: Concepts and Methods

Additional Information

How to Cite

Imberty, A. and Perez, S. (2005) Travelling through the Potential Energy Surface of Sialyl Lewisx, in Carbohydrate Mimics: Concepts and Methods (ed Y. Chapleur), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527603239.ch18

Editor Information

  1. UMR CNRS 7565, Université Henri Poincaré-Nancy I, BP239, F-54506 Vandceuvre, France

Author Information

  1. 1

    Laboratoire de Synthèse Organique-CNRS, Faculté des Sciences et Techniques, 2 rue de la Houssinière, F-44072 Nantes, France

  2. 2

    Ingénierie Moléculaire, Institut National de la Recherche Agronomique, BP 1627, F-44316 Nantes, France

Publication History

  1. Published Online: 28 JAN 2005
  2. Published Print: 12 NOV 1997

ISBN Information

Print ISBN: 9783527295265

Online ISBN: 9783527603237

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Keywords:

  • sialyl Lewisx;
  • disaccharides;
  • potential energy surface;
  • CICADA

Summary

  • Introduction

  • Computational Methods

    • Nomenclature

    • Relaxed Maps of Disaccharides

    • Calculation of Potential Energy Surface Using CICADA

    • Determination of Family of Low Energy Conformers

    • Flexibility Indexes

    • Calculating Molecular Properties

  • Results and Discussion

    • Analysis of the Linkages Conformation

    • Families of Conformers and Energy Minima

    • Flexibility

    • Molecular Properties

  • Conclusion

  • References

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