Research output per year
Research output per year
Project Details
Description
Topological analysis of electron density maps of molecular structures is carried out at various resolution levels. Maps are constructed using calculated structure factors or wavelet-based smoothing procedures. Then follows a topological analysis approach in order to determine their critical point representation (local density maxima, saddle points, ...) which is easily manipulated for structural comparison.
| Status | Active |
|---|---|
| Effective start/end date | 1/09/95 → … |
Keywords
- similarity
- electron density maps
- topological analysis
- multiresolution analysis
- wavelets
- pattern recognition
Attachment to an Research Institute in UNAMUR
- NARILIS
- naXys
- NISM
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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Description of Non-Covalent Interactions in Benzyl Chalcocyanate Crystals from Smoothed Cromer-Mann Electron Density Distribution Functions
Leherte, L., Bodart, L., Wouters, J. & Vercauteren, D., 7 Dec 2022, In: Journal of physics. Condensed matter. 34, 49, 494003.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Downloads (Pure) -
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 AccessFile34 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 AccessFile172 Downloads (Pure)
Projects
- 2 Finished
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Charge transferability in proteins
Lecomte, C. (PI), Guillot, B. (Researcher), Jelsch, C. (Researcher), Leherte, L. (Researcher) & Vercauteren, D. (CoI)
1/01/05 → 30/12/06
Project: Research
Activities
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Description of chalcogen interactions in smoothed Cromer-Mann electron density distributions
Leherte, L. (Speaker)
19 Jul 2022Activity: Talk or presentation types › Oral presentation
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Applications and prospects in multiresolution analyses of molecular structures and properties
Leherte, L. (Speaker)
31 Jan 2017Activity: Talk or presentation types › Oral presentation
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248th ACS National Meeting & Exposition
Vercauteren, D. (Poster)
12 Aug 2014Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
Equipment
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High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
Student theses
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Développement d'un algorithme génétique original pour l'alignement de graphes moléculaires issus de la densité électronique
Meurice, N. (Author), Vercauteren, D. (Supervisor) & Leherte, L. (Co-Supervisor), 2001Student thesis: Doc types › Doctor of Sciences
Prizes
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Subvention "Agathon de Potter" pour participation au congrès Pacifichem 2010
Leherte, L. (Recipient), Dec 2010
Prize: Fellowship awarded competitively