Research output per year
Research output per year
Project Details
Description
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.
| Status | Finished |
|---|---|
| Effective start/end date | 1/01/93 → 31/12/04 |
Keywords
- topological analysis
- electron density maps
- DNA
- steric interactions
- cyclodextrin
- chirality
- molecular shape
- zeolites
Fingerprint
Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
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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 proceeding › Chapter
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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 journal › Article › peer-review
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Evaluation of the Protein Solvent-Accessible Surface Using Reduced Representations in terms of Critical Points of the Electron Density
Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 15 Jul 2004, In: Journal of Computational Chemistry. 25, 9, p. 1117-1126 10 p.Research output: Contribution to journal › Article › peer-review
Student theses
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Développement d'une méthode originale d'algorithme génétique pour l'étude de la compléméntarité entre partenaires macromoléculaires protéine-protéine et protéine-acide nucléique
Becue, A. (Author)Vercauteren, D. (Supervisor), Raes, M. (Jury), FORTIER, S. (Jury), LECOMTE, C. (Jury) & Leherte, L. (Jury), 24 Sept 2004Student thesis: Doc types › Doctor of Sciences