Projects per year
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- 4 Similar Profiles
Molecular dynamics
Chemical Compounds
Zeolites
Chemical Compounds
Molecules
Chemical Compounds
Electronic density of states
Chemical Compounds
Carrier concentration
Chemical Compounds
Computer simulation
Chemical Compounds
molecular dynamics
Physics & Astronomy
Electrostatics
Chemical Compounds
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Projects 1991 2019
DoIFAD: Design Of peptide Inhibitors Fighting Autoimmune Disease
Leherte, L., Laurent, A., Vercauteren, D. & Jacquemin, D.
1/01/18 → 31/12/19
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 2019
Crystal structures and snapshots along the reaction pathway of human phosphoserine phosphatase
Haufroid, M., Mirgaux, M., Leherte, L. & Wouters, J., 2019, In : Acta Crystallographica Section D: Biological Crystallography. 75, p. 592-604Research output: Contribution to journal › Article
Serine
Enzymes
Phosphoserine
Molecular Dynamics Simulation
Glycine
Interaction of POPC, DPPC, and POPE with the μ opioid receptor: A coarse-grained molecular dynamics study
Angladon, M-A., Fossépré, M., Leherte, L. & Vercauteren, D., 2019, In : PLoS ONE. 19 p., e0213646.Research output: Contribution to journal › Article
molecular dynamics
narcotics
Opioid Receptors
Molecular Dynamics Simulation
Molecular dynamics
Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579
Vercauteren, D., Leherte, L., Laurent, A. & Jacquemin, D., Apr 2019, Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution
Open Access
File
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
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 2019
Ayan Datta
Laurence Leherte (Host)10 Jul 2019 → 15 Jul 2019
Activity: Hosting a visitor types › Hosting an academic visitor
Université de Nantes
Laurence Leherte (Visiting researcher), Daniel Vercauteren (Visiting researcher)2 Jul 2019 → 6 Jul 2019
Activity: Visiting an external institution types › Visiting an external academic institution
Molecular dynamics simulations of cyclic ligand models interacting with protein CD58
Laurence Leherte (Invited speaker)24 May 2019
Activity: Talk or presentation types › Invited talk
Journal of physical chemistry B (Journal)
Laurence Leherte (Peer reviewer)21 May 2019
Activity: Publication peer-review and editorial work types › Publication peer-review
2019 annual CHIM meeting
Laurence Leherte (Organiser)23 May 2019 → 24 May 2019
Activity: Participating in or organising an event types › Participation to a Symposium, a study Day
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