Projects per year
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Zeolites
Chemical Compounds
Molecular dynamics
Chemical Compounds
Molecules
Chemical Compounds
Electronic density of states
Chemical Compounds
Carrier concentration
Chemical Compounds
Electrostatics
Chemical Compounds
molecular dynamics
Physics & Astronomy
Computer simulation
Chemical Compounds
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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
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: Chapter in Book/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: Chapter in Book/Report/Conference proceeding › Conference contribution
Open Access
File
flexibility
plastic properties
helices
atoms
simulation
Reduced Point Charge Models of Proteins - Effect of Protein-Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems
Leherte, L. & Vercauteren, D. 2017 In : Journal of Physical Chemistry B. p. 9771-9784 14 p.Research output: Contribution to journal › Article
Open Access
Molecular dynamics
Proteins
Computer simulation
Water
Atoms
Accessing the Free Energy Profile of a Ring Closure in a Proline-Catalyzed Reaction Using a Reactive Force Field
Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P. 1 Jan 2016 In : Theoretical Chemistry Accounts. 135, 1, p. 1-10 10 p., 16Research output: Contribution to journal › Article
Proline
field theory (physics)
Free energy
closures
free energy
Comparison of Coarse-Grain and All-Atom Methods for the Study of µ Opioid Receptor
Angladon, M-A., Leherte, L. & Vercauteren, D. P. 26 Apr 2016Research output: Contribution to conference › Poster
Opioid Receptors
Lipids
Molecular Dynamics Simulation
mu Opioid Receptor
G-Protein-Coupled Receptors
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
Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Vercauteren, D. (Invited speaker), Fossepre, M. (Speaker), Leherte, L. (Speaker), Aatto Laaksonen (Speaker)21 Mar 2018
Activity: Invited talk
Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Leherte, L. (Speaker), Vercauteren, D. (Speaker)18 Mar 2018
Activity: Oral presentation
Molecular Dynamics Simulations of Proteins using Reduced Point Charge Models
Leherte, L. (Speaker)30 Jan 2018
Activity: Invited talk
Reduced point charge models of proteins - Influence of protein-solvent interactions
Leherte, L. (Speaker)28 Aug 2017
Activity: Oral presentation
Design of reduced point charge models of proteins - Applications to the CD2/CD58 protein complex
Leherte, L. (Invited speaker)3 Jul 2017
Activity: 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. (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. (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. (Jury), Michel, A. (Jury), Bourguignon, J. (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