Projects per year
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- 5 Similar Profiles
Zeolites
Chemical Compounds
Molecular dynamics
Chemical Compounds
Molecules
Chemical Compounds
Electronic density of states
Chemical Compounds
Carrier concentration
Chemical Compounds
molecular dynamics
Physics & Astronomy
Computer simulation
Chemical Compounds
Electrostatics
Chemical Compounds
Network
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Projects 1991 2018
DoIFAD: Design Of peptide Inhibitors Fighting Autoimmune Disease
Leherte, L., Laurent, A., Vercauteren, D. & Jacquemin, D.
1/01/18 → …
Project: Research
Multiresolution analysis of molecular electrostatic potentials for proteins
21/01/08 → …
Project: Research
Multiresolution analysis of electron density maps
Leherte, L., Vercauteren, D. & Meurice, N.
1/09/95 → …
Project: Research
Topological analysis of protein electron density maps
Leherte, L., Vercauteren, D. & Biname, J.
30/09/91 → …
Project: Research
Research Output 1987 2018
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
Multiresolution analysis
Molecules
Crystallography
Ubiquitin
Charge density
Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Leherte, L. & Vercauteren, D., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACSResearch output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Open Access
File
Molecular dynamics
Water
Proteins
Atoms
Amino Acids
Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Vercauteren, D., Fossepre, M., Leherte, L. & Laaksonen, A., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACSResearch output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Open Access
File
flexibility
plastic properties
helices
atoms
simulation
Investigation of cyclic ligands inhibiting CD2-CD58 interactions using molecular dynamics and molecular docking approaches
Leherte, L., Petit, A., Jacquemin, D., Vercauteren, D. & Laurent, A., 23 Nov 2018.Research output: Contribution to conference › Poster
File
Molecular dynamics
Ligands
Proteins
Hydrogen bonds
Collagen
Understanding structure and dynamics of small peptides and proteins through the lens of network science
Fossepre, M., Leherte, L., Laaksonen, A. & Vercauteren, D., 2018, Methods and Principles in Medicinal Chemistry series : Biomolecular Simulations in Structure-based Drug Discovery. Gervasio, F. L., Spiwok, V., Mannhold, R., Buschmann, H. & Holenz, J. (eds.). Wiley-VCHResearch output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Lenses
Peptides
Proteins
Opioid Receptors
Biological systems
Prizes
Bourse de recherche scientifique de l'OTAN
Laurence Leherte (Recipient), 1 Apr 1993
Prize: Fellowship awarded competitively
Financement FSR "Simulations de propriétés structurales, énergétiques et dynamiques d'assemblages supramoléculaires constitués de cycloextrines"
Laurence Leherte (Recipient), 2001
Prize: Other distinction
FNRS subvention for "10th Europen Conference on Computational Chemistry"
Laurence Leherte (Recipient), Aug 2015
Prize: Other distinction
Prix du concours annuel (Groupe III - Chimie) de la Classe des Sciences
Laurence Leherte (Recipient), 2009
Prize: Fellowship awarded competitively
Electronic density of states
Electrostatics
Proteins
Prix du mémoire de fin d'études
Laurence Leherte (Recipient), Jun 1986
Prize: Fellowship awarded competitively
Activities 1987 2018
Annual One-Day Meeting on Medicinal Chemistry - MedChem2018
Laurence Leherte (Poster)23 Nov 2018
Activity: Participating in or organising an event types › Participation in conference
Université de Nantes
Laurence Leherte (Visiting researcher), Daniel Vercauteren (Visiting researcher)3 Jul 2018 → 7 Jul 2018
Activity: Visiting an external institution types › Visiting an external academic institution
Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Laurence Leherte (Speaker), Daniel Vercauteren (Speaker)18 Mar 2018
Activity: Talk or presentation types › Oral presentation
Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Daniel Vercauteren (Invited speaker), Mathieu Fossepre (Speaker), Laurence Leherte (Speaker), Aatto Laaksonen (Speaker)21 Mar 2018
Activity: Talk or presentation types › Invited talk
Molecular Dynamics Simulations of Proteins using Reduced Point Charge Models
Laurence Leherte (Speaker)30 Jan 2018
Activity: Talk or presentation types › Invited talk
Thesis
Caractérisation enzymatique et structurale d'inhibiteurs indoliques de la tryptophane 2,3-dioxygénase.: Mémoire présenté pour l'obtention du grade académique de Master en Chimie "Chimie du Vivant et des Nanomatériaux" : Finalité Spécialisée.
Author: Molle, N., 2012Supervisor: Wouters, J. (Supervisor), Dolusic, E. (Jury), Moineaux, L. (Jury), Fonder, G. (Jury) & Leherte, L. (Jury)
Student thesis: Master types › Master in Chemistry
Caractérisation structurale et étude de l'inhibityion de la 1-déoxy-D-xylulose-5-phosphate réductoisomérase (DXR) de E. coli et de la DXR-like (DRL) de B. abortus, par des analogues de la fosmidomycine
Author: Pouyez, J., 3 Oct 2014Supervisor: Wouters, J. (Supervisor), Aprile, C. (President), De Bolle, X. (Jury), Lanners, S. (Jury), Leherte, L. (Jury) & Charlier, P. (External person) (Jury)
Student thesis: Doc types › Doctor of Sciences
Deciphering stereocontrol of propylene polymerization with CMe2[Flu-Mu-3-SiMe3-Cp]ZrCl2 ansa-metallocene using chemoinformatics and meta-heuristics
Author: Latour, T., 12 Oct 2012Supervisor: Vercauteren, D. (Supervisor), Leherte, L. (Jury), Lanners, S. (President), Champagne, B. (Jury) & Debras, G. (External person) (Jury)
Student thesis: Doc types › Doctor of Sciences
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 Sep 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
Développement d'un algorithme génétique original pour l'alignement de graphes moléculaires issus de la densité électronique
Author: Meurice, N., 2001Supervisor: Vercauteren, D. (Supervisor) & Leherte, L. (Co-Supervisor)
Student thesis: Doc types › Doctor of Sciences