Research output per year
Research output per year
Project Details
Description
The project, applied to the study of molecular complexes, is based on the use of topological analysis and non-covalent interaction tools for the determination of AIM- and non-AIM critical points of electron density distributions.
| Short title | non-covalent interactions |
|---|---|
| Status | Active |
| Effective start/end date | 1/03/20 → … |
Attachment to an Research Institute in UNAMUR
- NISM
- NARILIS
Fingerprint
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Research output
- 2 Article
-
Multiresolution non-covalent interaction analysis for ligand-protein promolecular electron density distributions
Leherte, L., 13 Jan 2021, In: Theoretical Chemistry Accounts. 140, 1, 13 p., 9.Research output: Contribution to journal › Article › peer-review
Open AccessFile109 Downloads (Pure) -
Investigation of bound and unbound phosphoserine phosphatase conformations through Elastic Network Models and Molecular Dynamics simulations
Leherte, L., Haufroid, M., Mirgaux, M. & Wouters, J., 4 Jun 2020, (E-pub ahead of print) In: Journal of Biomolecular Structure & Dynamics. 39, 11, p. 3958-3974 17 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile111 Downloads (Pure)
Projects
- 1 Finished
-
CÉCI – Consortium of high performance computing centers
Champagne, B. (PI), Lazzaroni, R. (PI), Geuzaine , C. (CoI), Chatelain, P. (CoI) & Knaepen, B. (CoI)
1/01/18 → 31/12/22
Project: Research
Activities
- 2 Oral presentation
-
9th EuChemS Chemistry Congress
Leherte, L. (Speaker)
7 Jul 2024 → 11 Jul 2024Activity: Talk or presentation types › Oral presentation
-
Study of Drug-Protein non-Covalent Interactions from Smoothed Electron Density Distributions
LEHERTE, L. (Speaker)
18 Aug 2021Activity: Talk or presentation types › Oral presentation
Equipment
-
High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform