Unit of theoretical and structural physico-chemistry

Projects

Projects per year 1971 1997 2000 2002 2004 2005 2006 2007 2011 2012 2015 2018 2019 2020 2022 2027

• 2 Not started
• 34 Active
• 200 Finished

Projects per year

Search results

• Active

  ROA_IC: Investigation of the vibrational signatures of molecules having specific interactions with the solvent such as chiral induction

  Liegeois, V.

  1/01/23 → 31/12/26

  Project: Research

  • optical activity 100%
  • induction 75%
  • signatures 66%
  • molecules 44%
  • interactions 32%

• ROA_env: Investigation of the environment effects on the Raman optical activity signatures of flexible solute molecules

  D'Haese, L. & Liegeois, V.

  28/10/22 → 28/10/26

  Project: PHD

  • Raman Optical Activity 100%
  • Vibrational Circular Dichroism 53%
  • Encapsulation 23%
  • Enantiomer 20%
  • Electromagnetic Field 17%

• Design of bio-controlled insecticides based on bug chitin disruption strategies

  GUILLAUME, L., Michaux, C. & Francis, F.

  1/10/22 → 31/12/24

  Project: Research

  • Halyomorpha halys 100%
  • chitinase 69%
  • chitin 68%
  • insecticides 54%
  • pesticides 21%

• Structural and functional characterization of a copper efflux membrane protein : PcoB from Caulobacter crescentus

  Hennaux, L. & Michaux, C.

  1/10/22 → 31/12/23

  Project: Research

  • Detergent 100%
  • Liposome 98%
  • Protein 88%
  • Antibacterial Agent 59%
  • Protein Hydrolysis 57%

• Unravelling the disorder-aggregation-properties relationships of the intrinsically disordered protein DPF3: towards new antimitotic strategies

  Mignon, J. & Michaux, C.

  1/10/22 → 30/09/24

  Project: Research

  • Intrinsically Disordered Proteins 100%
  • Antimitotic Agents 98%
  • Protein Isoforms 55%
  • Tubulin 36%
  • Proteins 25%

• LASHG/MM: Liquid-Air Interfacial Second Harmonic Generation Responses Probed by Multiscale Molecular Modeling

  Ramos, T. N. & CHAMPAGNE, B.

  1/10/22 → 30/09/25

  Project: Research

  • liquid air 100%
  • harmonic generations 67%
  • quantum chemistry 47%
  • methodology 30%
  • atmospheric chemistry 29%

• Targeted covalent probes to interfere with homomeric proteinprotein interactions: inhibition of Mycobacterium tuberculosis serine phosphatase through covalent modification of key amino acids

  Garcia Llinas, X., POCHET, L. & Wouters, J.

  1/10/22 → 30/09/24

  Project: Research

  • Oligomerization 100%
  • Serine 91%
  • Ser-Tyr 42%
  • Lys-Ser 41%
  • Fluoride 39%

• AC-DC: ACiDo Catalysis

  APRILE, C., CHAMPAGNE, B. & Gaigneaux, E.

  1/10/22 → 30/09/27

  Project: Research

  • Lewis Acid 100%
  • Heterogeneous Catalyst 79%
  • Catalysis 72%
  • Catalyst 34%
  • Hydrocracking 34%

• Functional oligomeric helices as versatile chiral molecular materials for second-order nonlinear optics and chiroptics

  CHAMPAGNE, B.

  1/01/22 → 31/12/23

  Project: Research

  • Hyper Rayleigh Scattering 100%
  • Hyperpolarizability 76%
  • Nonlinear Optical Property 75%
  • Quantum Chemistry 72%
  • Field Effect 66%

• Design of biocontrolled pesticides based on detrimental insects trehalase inhibition

  Neyman, V., Michaux, C. & Francis, F.

  1/01/22 → 30/09/23

  Project: Research

  • Insecticide 100%
  • Pesticide 81%
  • Trehalose 54%
  • Environmental Friendliness 41%
  • Industry 32%

• HydrogenActive: Hydrogenation of unactivated alkenes, amides and carbon dioxide mediated by frustrated Lewis pairs

  Mahaut, D., Berionni, G. & CHAMPAGNE, B.

  1/01/22 → 30/09/23

  Project: Research

  • Hydrogenation 94%
  • Alkene 91%
  • Amide 91%
  • Chemical Transformation 48%
  • Phosphine 46%

• Ultrahigh resolution crystal structures: chirality and non-covalent bonding in multicomponent crystal systems and pyramidal Lewis acids

  Wouters, J., Berionni, G. & Leyssens, T.

  1/01/22 → 31/12/23

  Project: Research

  • chirality 100%
  • acids 84%
  • crystal structure 73%
  • crystals 45%
  • acquisition 41%

• Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)

  Bontempi, G., CHAMPAGNE, B., Geuzaine , C., RIGNANESE, G. M. & Lazzaroni, R.

  1/01/22 → 31/12/23

  Project: Research

  • Heterojunctions 100%
  • Carrier concentration 90%
  • Xanthenes 86%
  • Cycloaddition 77%
  • Polyoxometalates 75%

• Towards the design of innovating inhibitors for the first step of the kynurenine pathway

  Mirgaux, M. & Wouters, J.

  1/10/21 → 30/09/23

  Project: Research

  • human indoleamine 2,3-dioxygenase 2 100%
  • human indoleamine 2,3-dioxygenase 1 88%
  • Kynurenine 85%
  • Tryptophan Oxygenase 65%
  • Atoms 65%

• Targeting the splicing factor TFIP11 in cancer by an intrinsically disordered protein-based drug design strategy

  JUNIKU, B., Michaux, C. & Mottet, D.

  1/10/21 → 31/12/23

  Project: Research

  • tuftelin 100%
  • Intrinsically Disordered Proteins 83%
  • RNA Splicing Factors 75%
  • Drug Design 65%
  • Proteins 20%

• Fred's PhD thesis

  Kaka, K. S. & CHAMPAGNE, B.

  1/10/21 → 1/10/26

  Project: PHD

• Kinetic Monte Carlo modelling of interlocked catenane formation

  Datta, A., Das, A. & Leherte, L.

  19/03/21 → …

  Project: Research

• Metallomimetic CH bond activations of methane by frustrated Lewis pairs and bifunctional catalysts

  Berionni, G., Chardon, A. & CHAMPAGNE, B.

  1/01/21 → 31/12/24

  Project: Research

  • Methane 100%
  • Lewis Acid 84%
  • Boron Atom 82%
  • Chemical Bond 61%
  • Catalysis 61%

• Quantum Chemical Investigations of the Organic and Organometallic Crystalline Solid State – Design of Materials with Outstanding Electronic, Electrical, Optical, and Electro-Optical Properties

  Mairesse, F. & CHAMPAGNE, B.

  1/10/20 → 1/10/26

  Project: PHD

  • lithium niobate 100%
  • Second-Harmonic Generation 58%
  • 4-nitroaniline 46%
  • harmonic generations 44%
  • Second-Order Nonlinear Optical Susceptibility 44%

• Multiresolution topological and non-covalent interaction analyses of electron density maps

  Leherte, L.

  1/03/20 → …

  Project: Research

  • phosphoserine phosphatase 100%
  • Electron Density 97%
  • Phosphoserine 77%
  • Molecular Dynamics Simulation 60%
  • ligands 54%

• PEBIOTRA: Design of biocontrolled pesticides through the inhibition of trehalases of insect pests

  Perpete, E. & Michaux, C.

  1/01/20 → 31/12/23

  Project: Research

• Preparation and physico-chemical characterization of (ionic) cocrystals of aryl hydantoins based on hydrogen, halogen, and chalcogen bonds

  Wouters, J., Leyssens, T. & Bodart, L.

  1/01/20 → 31/12/23

  Project: Research

  • halogens 100%
  • hydrogen bonds 92%
  • preparation 65%
  • characterization 49%
  • nuclear magnetic resonance 47%

• SURFASCOPE: Surface Enhanced Spectroscopy by Second-Principles Calculations

  Gonze, X., RIGNANESE, G. M., Henrard, L., Liegeois, V., Banse, T. & Matatu Mbengo, C.

  1/10/19 → 30/09/24

  Project: Research

  • Plasmonics 100%
  • Nanowires 84%
  • Nanostructures 83%
  • Gold 73%
  • high aspect ratio 72%

• HydrogenActive: Sterically hindered 9-phosphatriptycenes as Lewis bases in frustrated Lewis pair chemistry: synthesis, application to hydrogenation reactions and computational investigations

  Mahaut, D., Berionni, G. & CHAMPAGNE, B.

  1/10/19 → 1/10/23

  Project: PHD

  • Lewis Base 100%
  • Acidity 85%
  • Lewis Acid 74%
  • Lewis Adduct 70%
  • Boron Atom 53%

• Study of lipase structures through MD simulations

  Labar, G., Wouters, J. & Leherte, L.

  22/02/19 → …

  Project: Research

  • Monoacylglycerol Lipases 100%
  • Crystallography 91%
  • Monoglyceride 85%
  • Computer Simulation 59%
  • Molecular Dynamics Simulation 46%

• Theoretical study of the thermochromism of organic compounds in the crystalline solid state

  Quertinmont, J. & CHAMPAGNE, B.

  1/01/16 → …

  Project: PHD

  • switches 54%
  • density functional theory 51%
  • Switches 48%
  • Bond length 36%
  • Enol 36%

• Télévie: Design and enzymatic evaluation of new inhibitors of the serine metabolic pathway as potential anticancer agents : structural and functional approach of PHDGH

  Wouters, J. & THEMANS, Q.

  1/10/15 → …

  Project: PHD

  • Phosphoglycerate 100%
  • Serine 48%
  • Metabolic 36%
  • Antineoplastic Agent 35%
  • 3-Phosphoglycerate 17%

• PERGAMENUM21: A trans-disciplinary study of parchment: Conservation issues, historical aspects and material prospects for the 21st century

  Deparis, O., Nieus, J., Hermand, X., Renard, E., Wouters, J., Debacq-Chainiaux, F., Hespel, B., d'Udekem d'Acoz Gevers, M., Van Hoorebeeck, C. & Charles, C.

  1/01/14 → …

  Project: Research

  • Light scattering 100%
  • Spectroscopy 78%
  • Animals 68%
  • Principal component analysis 66%
  • Substance Spectroscopy 65%

• Structural study of membrane protein TMEM45A, involved in the resistance of cancer cells against chemotherapeutic agents

  DAL MASO, T. & Wouters, J.

  1/10/12 → …

  Project: PHD

• Multiresolution analysis of molecular electrostatic potentials for proteins

  Leherte, L.

  21/01/08 → …

  Project: Research

  • proteins 100%
  • Proteins 53%
  • electrostatics 47%
  • Molecular Dynamics 43%
  • molecular dynamics 41%

• Molecular Dynamics simulations of energetic, structural, and dynamical properties of proteins in micellar medium

  Leherte, L., Michaux, C. & Vercauteren, D.

  1/10/07 → …

  Project: Research

  • proteins 100%
  • micelles 68%
  • molecular dynamics 45%
  • interactions 24%
  • simulation 23%

• Elucidation of various mechanisms of rotational constraints in rotaxane-like systems by molecular mechanics and molecular dynamics

  Vercauteren, D. & Poncin, A.

  1/10/07 → …

  Project: PHD

• Multiresolution analysis of electron density maps

  Leherte, L., Vercauteren, D. & Meurice, N.

  1/09/95 → …

  Project: Research

  • Carrier concentration 100%
  • Electronic density of states 78%
  • Electron Density 69%
  • Molecules 37%
  • Ligands 32%

• Topological analysis of protein electron density maps

  Leherte, L., Vercauteren, D. & Biname, J.

  30/09/91 → …

  Project: Research

  • Distribution Function 100%
  • proteins 65%
  • Molecular Dynamics 60%
  • Charge Density 52%
  • Simulation 51%
• Not started

  Convention de collaboration/co-financement avec UHasselt

  CHAMPAGNE, B. & Cardeynaels, T.

  Project: Research

  • Delayed Fluorescence 100%
  • Phosphorescence 94%
  • Polymer solar cells 92%
  • Donor 76%
  • Fluorescence 60%

• Conception, synthèse caractérisation physico-chimique et biologique de dérivés de l'harmine substitués par un groupement 2-méthylpyridine comme composés antiprolifératifs

  MARX, S., Wouters, J. & MEINGUET, C.

  Project: Research

• Finished

  Structural study of the regulatory ACT domains of M.tuberculosis and B.melitensis phosphoserinephosphatases towards the design of selective inhibitors

  Pierson, E. & Wouters, J.

  1/10/20 → 30/09/22

  Project: Research

  • Crystallography 100%
  • Tuberculosis 85%
  • Ligands 73%
  • phosphoserine phosphatase 64%
  • Enzymes 56%

• Structural study of Lactate Dehydrogenase, a target for the design of new anticancer agents

  Van Gysel, M. & Wouters, J.

  1/10/20 → 30/09/22

  Project: Research

  • Lactate 100%
  • Antineoplastic Agent 87%
  • Metabolic 80%
  • Plastic Property 57%
  • Pyruvate 51%

• Design of biocontrolled pesticides based on detrimental insects trehalase inhibiton

  Neyman, V., Michaux, C. & Francis, F.

  1/10/20 → 31/12/21

  Project: Research

  • trehalase 100%
  • Acyrthosiphon pisum 92%
  • pesticides 59%
  • insects 45%
  • Aphidoidea 33%

• Dynamical Chromophore-Ion Interactions Probed by their Nonlinear Optical Properties – a Multi-Scale Theoretical Chemistry Investigation

  Ramos, T. N. & CHAMPAGNE, B.

  1/03/20 → 28/02/22

  Project: Research

  • Harmonic generation 100%
  • Ion Pair 90%
  • Second-Harmonic Generation 75%
  • Positive ions 67%
  • Molecular dynamics 62%

• Development and application of a multiscale theoretical chemistry method for investigating the second harmonic generation of lipid membranes

  Bouquiaux, C. & CHAMPAGNE, B.

  1/10/19 → 31/12/21

  Project: Research

  • lipids 100%
  • Lipid bilayers 66%
  • dyes 60%
  • cholesterol 52%
  • quantum chemistry 50%

• Cocrystals as an alternative to combination drugs: cocrystallization, physico-chemical characterization and structural determination of cocrystallized active pharmaceutical ingredients

  Bodart, L. & Wouters, J.

  1/10/19 → 30/09/21

  Project: Research

  • ingredients 100%
  • drugs 97%
  • solubility 87%
  • characterization 53%
  • dissolving 44%

• HydrogenActive: Hydrogenation of amides and carbon dioxide mediated by frustrated Lewis pairs

  Mahaut, D., Berionni, G. & CHAMPAGNE, B.

  1/10/19 → 31/12/21

  Project: Research

  • Hydrogenation 94%
  • Amide 91%
  • Greenhouse Gas 83%
  • Reduction 58%
  • Phosphine 57%

• Cancer immunotherapy and dual IDO/TDO inhibitors: design, synthesis, physico-chemical and biological characterizations

  Mirgaux, M. & Wouters, J.

  1/10/19 → 30/09/21

  Project: Research

  • human indoleamine 2,3-dioxygenase 1 100%
  • Indoleamine-Pyrrole 2,3,-Dioxygenase 96%
  • Molecular Dynamics Simulation 79%
  • Dioxygenases 68%
  • Catalytic Domain 64%

• Novel Supramolecular Drugs for a “Supramolecular” Disease

  CHAMPAGNE, B., Liegeois, V., Dory, Y., GENDRON, L., Ryczko, D. & Soldera, A.

  1/09/19 → 31/08/22

  Project: Research

  • Neurodegenerative Diseases 100%
  • Parkinson Disease 64%
  • Synucleins 58%
  • Pharmaceutical Preparations 47%
  • alpha-Synuclein 45%

• Mastering membrane proteins refolding by a surfactant-cosolvent assisted method

  Michaux, C.

  1/01/19 → 31/12/20

  Project: Research

  • Protein 100%
  • Detergent 75%
  • Disulfide 33%
  • Solvent 18%
  • Time 14%

• Cryo- and photo-crystallography of thermo- and photochromism in the solidstate: Photo/Thermo-CoXal approach

  CARLETTA, A. & Wouters, J.

  1/10/18 → 30/09/20

  Project: Research

  • photochromism 100%
  • chromophores 94%
  • crystallography 74%
  • hygroscopicity 72%
  • crystallization 66%

• Structural approach of M.tuberculosis phosphoserine phosphatase as drug target for the design of original inhibitors

  Pierson, E. & Wouters, J.

  1/10/18 → 30/09/19

  Project: Research

  • Drug Target 100%
  • Crystallography 93%
  • Serine 82%
  • phosphoserine phosphatase 80%
  • Clofazimine 76%

• Development of inhibitors of LDHB tetramerizatuion to block oxidative lactate metabolism and signaling in cancer

  Sonveaux, P., Frédérick, R., Wouters, J. & Piel, G.

  1/10/18 → 30/09/20

  Project: Research

  • Lactate 100%
  • Metabolic 80%
  • Peptide 57%
  • Pharmacological Metabolism 50%
  • Block Like Crystal 44%

• Kinetic Monte Carlo modelling of graphitic-type sheet synthesis

  Datta, A., Mukhopadhyay, T. K. & Leherte, L.

  16/06/18 → 30/04/21

  Project: Research

  • Graphitic Carbon Nitride 100%
  • Ammelide 86%
  • ureas 60%
  • Urea 59%
  • Oxalonitrile 51%