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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
Electrostatics Chemical Compounds
Computer simulation Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 1991 2018

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 proceedingChapter

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. ACS

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference 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. ACS

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference 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 conferencePoster

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-VCH

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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

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 typesParticipation in conference

Université de Nantes

Laurence Leherte (Visiting researcher), Daniel Vercauteren (Visiting researcher)
3 Jul 20187 Jul 2018

Activity: Visiting an external institution typesVisiting 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 typesOral 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 typesInvited talk

Molecular Dynamics Simulations of Proteins using Reduced Point Charge Models

Laurence Leherte (Speaker)
30 Jan 2018

Activity: Talk or presentation typesInvited talk

Thesis

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 2012

Supervisor: Vercauteren, D. (Supervisor), Leherte, L. (Jury), Lanners, S. (President), Champagne, B. (Jury) & Debras, G. (External person) (Jury)

Student thesis: Doc typesDoctor 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 2008

Supervisor: 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 typesDoctor of Sciences