Research output per year
Research output per year
Project Details
Description
Topological analyses of electron density maps are applied to the resolution of protein structures. Results are expressed in terms of critical point graphs. Logical relationships between the graph representations and the secondary structure of proteins are determined and used for the automated interpretation of X-ray diffraction data. Topological informations are also used to predict the slow dynamical motions of protein structures.
| Status | Active |
|---|---|
| Effective start/end date | 30/09/91 → … |
Keywords
- topological analysis
- similarity
- graph theory
- electron density maps
- proteins
- pattern recognition
Attachment to an Research Institute in UNAMUR
- NARILIS
- NISM
- naXys
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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Applications of Leveling Methods to Properties of Small Molecules and Protein Systems
Leherte, L., 2018, Innovations in Computational Chemistry: Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Carbó-Dorca, R. & Chakraborty, T. (eds.). p. 197-248 51 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Open AccessFile24 Downloads (Pure) -
Comparison of Reduced Point Charge Models of Proteins: Molecular Dynamics Simulations of Ubiquitin
Leherte, L. & Vercauteren, D. P., 2014, In: SCIENCE CHINA Chemistry. 57, 10, p. 1340-1354 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile160 Downloads (Pure) -
Evaluation of Reduced Point Charge Models of Proteins through Molecular Dynamics Simulations: Application to the Vps27 UIM-1 – Ubiquitin Complex
Leherte, L. & Vercauteren, D., 2014, In: Journal of Molecular Graphics and Modelling. 47, p. 44-61 17 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile134 Downloads (Pure)
Projects
- 1 Finished
Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
Student theses
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Développement d'empreintes digitales moléculaires basées sur les points critiques de la densité électronique : application à l'inhibition des cytochromes P450
Author: Burton, J., 19 Sept 2008Supervisor: Vercauteren, D. (Supervisor), Leherte, L. (Co-Supervisor), Fortier, S. (External person) (Jury), Michel, A. (External person) (Jury), Bourguignon, J. (External person) (Jury) & Wouters, J. (Jury)
Student thesis: Doc types › Doctor of Sciences