Study of shape complementarity in supramolecular systems by topological analysis methods

Project: Research

Project Details


The location and characterization of the critical points in electron density maps of host-guest systems are determined by topological analysis methods. Steric interactions between the host and guest molecules are evaluated by centering an ellipsoid on each peak of the electron density function. These methods are applied to cyclodextrin-chiral molecules, zeolite-organic molecule, drug-DNA, and protein-DNA systems.
Effective start/end date1/01/9331/12/04


  • topological analysis
  • electron density maps
  • DNA
  • steric interactions
  • cyclodextrin
  • chirality
  • molecular shape
  • zeolites

Research Output

Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm

Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 2008, Models, Mysteries, and Magic of Molecules. Boeyens, J. C. A. & Ogilvie, J. F. (eds.). Guildford: Springer, p. 301-323 23 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

In Silico Molecular Similarity and Complementarity Based on the Electron Density

Becue, A., Burton, J., Dury, L., Hansenne, C., Larin, A., Latour, T., Leherte, L., Meurice, N., Petit, J. & Vercauteren, D., 2007, In : Chimie nouvelle. 94, p. 14-21 8 p.

Research output: Contribution to journalArticle

  • Student Theses

    Développement d'une méthode originale d'algorithme génétique pour l'étude de la compléméntarité entre partenaires macromoléculaires protéine-protéine et protéine-acide nucléique

    Author: Becue, A., 24 Sep 2004

    Supervisor: Vercauteren, D. (Supervisor), Raes, M. (Jury), FORTIER, S. (External person) (Jury), LECOMTE, C. (External person) (Jury) & Leherte, L. (Jury)

    Student thesis: Doc typesDoctor of Sciences