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FUNDP > Faculté des sciences > Département de chimie > Unité de chimie physique théorique et structurale
 

Publications (330)

Types

Livres

2011
Pharmaceutical Salts and Co-crystals, RSC Drug Discovery, Johan Wouters (Editor), Luc Quéré (Editor) ISBN: 978-1-84973-158-4
Johan WOUTERS

Contributions à des ouvrages collectifs

2011
Structures of class C beta-lactamases and perspectives in drug design in Beta-lactamases (JM Frere Editor) Novapublisher
Johan WOUTERS, Cedric BAUVOIS
2010
Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials, in Handbook of Computational Chemistry Research, pp. 153-191
Laurence LEHERTE, Daniel VERCAUTEREN
2008
Fragment-Based Prediction of Inhibitors of Cytochromes P450 1A2 and 2D6, in Abstracts of Papers of the American Chemical Society , volume 236, pp. CINF-65
Julien BURTON, Emeric DANLOY, Nathalie MEURICE, Gerald MAGGIORA, Daniel VERCAUTEREN
2008
Interplay of Protein Sequence and Structure: A Concept with Broad Implications in Biology and Molecular Design, in Abstracts of Papers of the American Chemical Society , volume 236, pp. CINF-26
Nathalie MEURICE, Joseph LOFTUS, Christopher LIPINSKI, Daniel VERCAUTEREN, Spyro MOUSSES, Gerald MAGGIORA
2008
Paramétrisation d'équations d'état par la mécanique quantique, in Techniques de l'ingénieur
Valérie WATHELET, Catherine MICHAUX, Michèle FONTAINE-CASIER, Jean-Marie ANDRÉ, Denis JACQUEMIN, Eric PERPÈTE
2008
Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm, in Models, Mysteries, and Magic of Molecules, pp. 301-323
Andy BECUE, Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN
2007
First-order ZPVA correction to first hyperpolarizabilities of mono-substituted benzene molecules, in Atoms, molecules and clusters in electric fields: theoretical approaches to the calculation of electric polarizability, collection Series in computational, numerical and mathematical methods in sciences and engineering, volume 1, pp. 33-45
Olivier QUINET, Benoît CHAMPAGNE, Bernard KIRTMAN
2007
Topological Analysis of Proteins as Derived from Medium and High Resolution Electron Density: Applications to Electrostatic Properties, in The Quantum Theory of Atoms in Molecules - From Solid State to DNA and Drug Design, pp. 285-316
Laurence LEHERTE, Benoît GUILLOT, Daniel VERCAUTEREN, Virginie PICHON-PESME, Christian JELSCH, Angélique LAGOUTTE, Claude LECOMTE
2007
Crystal structures of class C β-lactamases: mechanistic implications and perspectives in drug design, in Enzyme-mediated resistance to antibiotics : mechanisms, dissemination, and prospects for inhibition, pp. 145-161
Cedric BAUVOIS, Johan WOUTERS
2007
Quantum chemistry and non-equilibrium thermodynamics: does chaos play a role in quantum chemical calculations ?, in Computation in modern science and engineering, volume V.2, partA, pp. 147-150
Jean-Marie ANDRÉ, Marie-Claude ANDRÉ, Joseph FRIPIAT, Christophe LAMBERT
2007
Computing oscillator strengths and related properties, in Computational methods in science and engineering : theory and computation : old problems and new challenges, lectures presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu, Greece, 25-, pp. 167-170
Benoît CHAMPAGNE
2007
Second hyperpolarizabilities (γ) of 1,3-dipole systems: diradical character dependence of γ, in Computational methods in science and engineering : theory and computation : old problems and new challenges, lectures presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu, Greece, 25-, pp. 102-105
Masayoshi NAKANO, Ryohei KISHI, Akihito TAKEBE, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2007
Multi-scale simulations for materials and life sciences, in Computational methods in science and engineering : theory and computation : old problems and new challenges, lectures presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007), Corfu, Greece, 25-, pp. 350-378
Frédéric CASTET, Benoît CHAMPAGNE, Masayoshi NAKANO, Hideaki TAKAHASHI

Articles de périodique

2012
Combined experimental-theoretical NMR study on 2,5-bis(5-aryl-3-hexylthiophen-2-yl)thiazolo[5,4-d]thiazole derivatives for printable electronics, in Magn. Res. Chem.
Sarah VAN MIERLOO, Vincent LIÉGEOIS, Julija KUDRJASOVA, Edith BOTEK, Laurence LUTSEN, Benoît CHAMPAGNE, Dirk VANDERZANDE, Peter ADRIAENSENS, Wouter MAES
2012
Towards modelling the vibrational signatures of functionalized surfaces: carboxylic acids on H-Si(111) surfaces, in J. Phys.: Condens. Matter, volume 24, pp. 124111
Conrard TETSASSI FEUGMO, Benoît CHAMPAGNE, Yves CAUDANO, Francesca CECCHET, Yves CHABAL, Vincent LIÉGEOIS
2012
Purification, refolding and characterization of the trimeric Omp2a outer membrane porin from Brucella melitensis., in Protein Expression and Purification, volume 17, issue 83, pp. 198-204
Guillaume ROUSSEL, Andre MATAGNE, Xavier DE BOLLE, Eric PERPÈTE, Catherine MICHAUX
2012
Unprecedented copper(I) bifluoride complexes: synthesis, characterization and reactivity, in Chem. Eur. J., volume 18, pp. 793-798
Thomas VERGOTE, Fady NAHRA, Alexandre WELLE, Michel LUHMER, Johan WOUTERS, Nathalie MAGER, Olivier RIANT, Tom LEYSSENS
2012
Advances in pharmaceutical co-crystal screening: effective co-crystal screening through structural resemblance, volume 12, pp. 475-484
Géraldine SPRINGUEL, Bernadette NORBERG, Koen ROBEYNS, Johan WOUTERS, Tom LEYSSENS
2012
Functionalized dithienylthiazolo[5,4-d]thiazoles for solution-processable organic field-effect transistors, in Chem. Mater
Sarah VAN MIERLOO, Karolien VASSEUR, Niko VAN DEN BRANDE, Ayse BOYUKBAYRAM, Bart RUTTENS, Silvio David RODRIGUEZ, Edith BOTEK, Vincent LIÉGEOIS, Jan D'HAEN, Peter ADRIAENSENS, Paul HEREMANS, Benoît CHAMPAGNE, Guy VAN ASSCHE, Laurence LUTSEN, Dirk VANDERZANDE, Wouter MAES
2012
Crystallographic, UV spectroscopic and computational studies of the inclusion complex of a-cyclodextrin with p-aminobenzoic acid, in Supramolecular chemistry, pp. 1-14
Kossay ELASAAD, Bernadette NORBERG, Johan WOUTERS
2011
Rational design, synthesis, molecular modeling and evaluation of b-carbolines and 5H-indeno[1,2-c]pyridazin-5-one derivatives as potential MAO and IDO inhibitors
Jérémy RENIERS
2011
Electrostatically-driven assembly of MWCNTs with a europium complex, in Chem. Commun., volume 47, pp. 1625-1627
Laura MAGGINI, Hassan TRABOULSI, K. YOOSAF, John MOHANRAJ, Johan WOUTERS, Oksana PIETRASZKIEWICZ, Marek PIETRASZKIEWICZ, Nicola ARMAROLI, Davide BONIFAZI
2011
Acid-base modulation of a versatile heteroditopic calix[6]arene based receptor, in Biomol. Chem., volume 9, pp. 6373-6384
Damien CORNUT, Jérôme MARROT, Johan WOUTERS, Ivan JABIN
2011
4-Nitro-N-phthalyl-l-tryptophan, in Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o2116. Epub 2011 Jul 23
Anaelle TILBORG, Irving BOITTIAUX, Bernadette NORBERG, Didier LAMBERT, Johan WOUTERS
2011
4-Nitro-N-phtalyl-L-tryptophan, in Acta Crystallographica. Section E, volume 67, pp. 2116-1-8
Anaëlle TILBORG, Irving BOITTIAUX, Bernadette NORBERG, Didier LAMBERT, Johan WOUTERS
2011
Structural study of piracetam polymorphs and cocrystals: crystallography redetermination and quantum mechanics calculations, in Acta Cryst., volume B67, pp. 499-507
Anaëlle TILBORG, Denis JACQUEMIN, Bernadette NORBERG, Eric PERPÈTE, Catherine MICHAUX, Johan WOUTERS
2011
The 5-HT1A agonism potential of substituted piperazine-ethyl-amide derivatives is conserved in the hexyl homologues: molecular modeling and pharmacological evaluation, in Journal of chemical information and modeling, volume 51, pp. 2961-2966
Sébastien DILLY, Jacqueline SCUVÉE-MOREAU, Johan WOUTERS, Jean-François LIÉGEOIS
2011
Synthesis and inhibition study of monoamine oxidase, indoleamine 2,3-dioxygenase and tryptophan 2,3-dioxygenase by 3,8-substituted 5H-indenol[1,2-c]pyridazin-5-one derivatives, in European journal of medicinal chemistry, volume 46, pp. 6104-6111
Jérémy RENIERS, Céline MEINGUET, Laurence MOINEAUX, Bernard MASEREEL, Stephane VINCENT, Raphael FRÉDÉRICK, Johan WOUTERS
2011
Synthesis and organocatalytic applications of imidazol(in)ium-2-thiocarboxylates, in Eur. J. Org. Chem., volume 2011, pp. 7083-7091
Morgan HANS, Johan WOUTERS, Albert DEMONCEAU, Lionel DELAUDE
2011
Synthesis and catalytic evaluation of ruthenium-arene complexes bearing imidazol(in)ium-2-thiocarboxylate ligands, in Organometallics, volume 30, pp. 6133-6142
Morgan HANS, Quentin WILLEM, Johan WOUTERS, Albert DEMONCEAU, Lionel DELAUDE
2011
Open-shell characters and second hyperpolarizabilities of one-dimensional graphene nanoflakes composed of trigonal graphene units, volume 12, pp. 1697-1707
Kyohei YONEDA, Masayoshi NAKANO, Hitoshi FUKUI, Takuya MINAMI, Yasuteru SHIGETA, Takashi KUBO, Edith BOTEK, Benoît CHAMPAGNE
2011
Inhibition studies on enzymes involved in isoprenoid biosynthesis. Focus on two potential drug targets: DXR and IDI-2 enzymes, in Current Enzyme Inhibition, volume 7, pp. 79-95
Jerome DE RUYCK, Johan WOUTERS, C. Dale POULTER
2011
Calculating the second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine N-oxide, 2-carboxylic acid-4-nitropyridine-1-oxide, 2-methyl-4-nitroaniline, and m-nitroaniline crystals, in International journal of quantum chemistry, volume 111, pp. 880-890
Mohammed Benali KANOUN, Benoît CHAMPAGNE
2011
Synthesis, biological evaluation and molecular modeling studies of quinolonyl diketo acid derivatives: new structural insight into the HIV-1 integrase inhibition, in European journal of medicinal chemistry, volume 46, pp. 1749-1756
Pierre VANDURM, Allan GUIGUEN, Christine CAUVIN, Benoit GEORGES, Kiet LE VAN, Catherine MICHAUX, Christelle CARDONA, Gladys MBEMBA, Jean-François MOUSCADET, Laszlo HEVESI, Carine VAN LINT, Johan WOUTERS
2011
Synthesis and evaluation of β-carboline derivatives as potential monoamine oxidase inhibitors, in Bioorganic & medicinal chemistry, volume 19, pp. 134-144
Jérémy RENIERS, Severine ROBERT, Raphael FRÉDÉRICK, Bernard MASEREEL, Stephane VINCENT, Johan WOUTERS
2011
DFT Investigation of CO Oxidation over Mg Exchanged Periodic Zeolite Models, in Comput. Theor. Chem., volume 964, pp. 108-114
Andrey RYBAKOV, Alexandre LARIN, Georgii ZHIDOMIROV, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2011
The ring current model of the pentaprismane molecule, in J. Comput. Chem., volume 32, pp. 1599-1611
Stefano PELLONI, Raphaël CARION, Vincent LIÉGEOIS, Paolo LAZZERETTI
2011
Enhancement of second hyperpolarizabilities in open-shell siglet slipped-stack dimers composed of square planar nickel complexes involving o-semiquinonato type ligands, in J. Phys. Chem. A, volume 115, pp. 1117-1124
Hitoshi FUKUI, Yasuteru SHIGETA, Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2011
Nonlinear optical switching behavior in the solid state: a theoretical investigation on anils, in Chem. Mater, volume 23, pp. 3993-4001
Audrey SEGERIE, Frédérique CASTET, Mohammed Benali KANOUN, Aurélie PLAQUET, Vincent LIÉGEOIS, Benoît CHAMPAGNE
2011
Investigation of the Photoinduced Electron Injection Processes for p-type Triphenylamine-Sensitised Solar Cells, acceptée, in Energy & environmental science
Julien PREAT, Anders HAGFELDT, Eric PERPÈTE
2011
Theoretical investigation of Raman optical activity signatures of Tröger's base, in J. Phys. Chem. A, volume 115, pp. 13706-13713
Vincent LIÉGEOIS, Benoît CHAMPAGNE
2011
Pyrrolidine-based DSSCs: a TDDFT investigation of the excited-state electronic properties, acceptée, in International journal of quantum chemistry
Julien PREAT, Catherine MICHAUX, Jean-Marie ANDRÉ, Eric PERPÈTE
2011
Theoretical Investigation of the Structure of Cyclodextrin Tubules: in Chimie Nouvelle, n° 107, pp. 6-12
Nicolas STAELENS, Laurence LEHERTE, Daniel VERCAUTEREN
2011
Tryptophan 2,3-dioxygenase (TDO) Inhibitors. 3-(2-(Pyridyl)ethenyl)indoles as Potential Anticancer Immunomodulators, in Journal of Medicinal Chemistry, volume 54, issue 15, pp. 5320-5334
Eduard DOLUSIC, Pierre LARRIEU, Laurence MOINEAUX, Vincent STROOBANT, Luc PILOTTE, Didier COLAU, Lionel POCHET, Benoît VAN DEN EYNDE, Bernard MASEREEL, Johan WOUTERS, Raphael FRÉDÉRICK
2011
Indol-2-yl ethanones as novel indoleamine 2,3-dioxygenase (IDO) inhibitors, in Bioorganic & Medicinal Chemistry, volume 19, issue 4, pp. 1550-1561
Eduard DOLUSIC, Pierre LARRIEU, Sébastien BLANC, Frédéric SAPUNARIC, Bernadette NORBERG, Laurence MOINEAUX, Delphine COLETTE, Vincent STROOBANT, Luc PILOTTE, Didier COLAU, Thierry FERAIN, Graeme FRASER, Moreno GALLENI, Jean-Marie FRÈRE, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2011
Implementation of a Protein Reduced Point Charge Model toward Molecular Dynamics Applications, in Journal of Physical Chemistry A, volume 115, issue 45, pp. 12531-12543
Laurence LEHERTE, Daniel VERCAUTEREN
2011
Charge density distributions derived from smoothed electrostatic potential functions - Design of protein reduced point charge models, in Journal of Computer Aided Molecular Design, volume 25, pp. 913-930
Laurence LEHERTE, Daniel VERCAUTEREN
2011
Theoretical assessment of new molecules for second-order nonlinear optics, in International journal of quantum chemistry, volume 111, pp. 1583-1595
Sofiane LABIDI, Mohammed Benali KANOUN, Marc DE WERGIFOSSE, Benoît CHAMPAGNE
2011
On the Absorption Spectra of Azobenzenes Simulated with Time-Dependent Density Functional Theory, acceptée, in International journal of quantum chemistry
Denis JACQUEMIN, Julien PREAT, Eric PERPÈTE, Daniel VERCAUTEREN, Jean-Marie ANDRÉ, Ilaria CIOFINI, Carlo ADAMO
2011
Discovery and preliminary SARs of Keto-Indoles as Novel Indoleamine 2,3-Dioxygenase (IDO) Inhibitors, in European Journal of Medicinal Chemistry, volume 46, issue 7, pp. 3058-3065
Eduard DOLUSIC, Pierre LARRIEU, Sébastien BLANC, Frédéric SAPUNARIC, Jenny POUYEZ, Laurence MOINEAUX, Delphine COLETTE, Vincent STROOBANT, Luc PILOTTE, Didier COLAU, Thierry FERAIN, Graeme FRASER, Moreno GALLENI, Jean-Marie FRÈRE, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2011
Binding of Cationic Conjugated Polymers to DNA: Atomistic Simulations of Adducts Involving the Dickerson's Dodecamer, acceptée, in Biomacromolecules
Julien PREAT, David ZANUY, Eric PERPÈTE, Carlos ALEMAN
2010
Copper-catalysed domino silylative aldol reaction leading to stereocontrolled chiral quaternary carbons, in Chem. Eur. J., volume 16, pp. 10980-10983
Alexandre WELLE, Julien PETRIGNET, Bernard TINANT, Johan WOUTERS, Olivier RIANT
2010
Physiochemical properties of European bakery margarines with and without trans fatty acids, in Journal of food lipids, volume 16, pp. 273-286
V. CAVILLOT, C. PIERART, Marie KERVYN DE MEERENDRE, Michaël VINCENT, M. PAQUOT, Johan WOUTERS, C. DEROANNE, S. DANTHINE
2010
Combined experimental and theoretical study on the Raman and Raman optical activity signatures of pentamethylundecane diastereoisomers, in J. Phys. Chem. B, volume 114, pp. 11753-11760
Xavier DROOGHAAG, Jacqueline MARCHAND-BRYNAERT, Benoît CHAMPAGNE, Vincent LIÉGEOIS
2010
Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells , in Chemical physics, volume 376, pp. 56-68
Julien PREAT, Denis JACQUEMIN, Catherine MICHAUX, Eric PERPÈTE
2010
Photoinduced Energy-Transfer and Electron-Transfer Processes in Dye-Sensitized Solar Cells: TDDFT Insights for Triphenylamine Dyes , in Journal of physical chemistry. C, volume 114 , pp. 16716-16725
Julien PREAT
2010
Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study , in International journal of quantum chemistry, volume 110, pp. 2121-2129
Denis JACQUEMIN, Julien PREAT, Eric PERPÈTE, Carlo ADAMO
2010
A UV/VIS Spectra Investigation of pH-Sensitive Dyes Using Time-Dependent Density Functional Theory , in International journal of quantum chemistry, volume 110, pp. 2147-2154
Julien PREAT, Denis JACQUEMIN, Eric PERPÈTE
2010
Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach , in Environmental science & technology , volume 44, pp. 5666-5671
Julien PREAT, Denis JACQUEMIN, Eric PERPÈTE
2010
Towards new efficient dye-sensitised solar cells , in Energy & environmental science: Perspective, volume 3, pp. 891-904
Julien PREAT, Denis JACQUEMIN, Eric PERPÈTE
2010
Analysis of vibrational Raman optical activity signatures of the (TG)N and (GG)N conformations of isotactic polypropylene chains in terms of localized modes, in J. Phys. Chem. A, volume 114, pp. 7198-7212
Vincent LIÉGEOIS, Christoph JACOB, Benoît CHAMPAGNE, Markus REIHER
2010
Parameterization of the Torsional Potential for Calix[4]arene-Substituted Poly(thiophene)s , in Journal of computational chemistry , volume 31, pp. 1741-1751
Julien PREAT, Francisco RODRIGUEZ-ROPERO, Juan TORRAS, Oscar BERTRAN, David ZANUY, Carlos ALEMAN
2010
Ion-Exchanged Binuclear Ca2Ox Clusters, X = 1 - 4, as Active Sites of Selective Oxidation Over Mor and Fau Zeolites, in J. Comput. Chem., volume 31, pp. 421-430
Alexandre LARIN, Georgii ZHIDOMIROV, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2010
Les exposés magistraux de chimie à l'université, in Chimie nouvelle, volume 105, pp. 10-14
Mireille HOUART, Marc ROMAINVILLE, Nathalie WARZÉE, Johan WOUTERS, François RENIERS
2010
Engineering solid-state molecular switches: N-salicylidene N-heterocycle derivatives, in Eur. J. Org. Chem., pp. 621-637
François ROBERT, Anil NAIK, Florence HIDARA, Bernard TINANT, Raphaël ROBIETTE, Johan WOUTERS, Yann GARCIA
2010
Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns (vol 114, pg 4789, 2010), in J. Phys. Chem. B, volume 114, pp. 6763-6763
Aymeric NAÔMÉ, Patric SCHYMAN, Aatto LAAKSONEN, Daniel VERCAUTEREN
2010
Design, solid-phase synthesis and biological evaluation of novel 1,5-diarylpyrrole-3-carboxamides as carbonic anhydrase IX inhibitors, in Bioorganic and Medicinal Chemistry, volume 18, issue 21, pp. 7392-7401
Sébastien GLUSZOK, Raphael FRÉDÉRICK, Catherine FOULON, Frédérique KLUPSCH, Claudiu SUPURAN, Daniela VULLO, Andrea SCOZZAFAVA, Jean-François GOOSSENS, Bernard MASEREEL, Patrick DEPREUX, Laurence GOOSSENS
2010
Cobalt(II) complexes of nitrile-functionalized ionic liquids, in Chem. Eur. J., volume 16, pp. 1849-1858
Peter NOCKEMANN, Michael PELLENS, Kristof VAN HECKE, Luc VAN MEERVELT, Johan WOUTERS, Ben THIJS, Evert VANECHT, Tatjana PARAC-VOGT, Hasan MEHDI, Stijn SCHALTIN, Jan FRANSAER, Stefan ZAHN, Barbara KIRCHNER, Koen BINNEMANS
2010
Crystal structure of the human monoacylglycerol lipase, a key actor in endocannabinoid signaling, in ChemBioChem, volume 11, pp. 218-227
Geoffray LABAR, Cédric BAUVOIS, Franck BOREL, Jean-Luc FERRER, Johan WOUTERS, Didier LAMBERT
2010
A review on the monoacylglycerol lipase: at the interface between fat and endocannabinoid signalling, in Current medicinal chemistry, volume 17, pp. 2588-2607
Geoffray LABAR, Johan WOUTERS, D. LAMBERT
2010
The dicyclohexylamine salt of RG108 (N-phthalyl-L-tryptophan), a potential epigenetic modulator, in Acta Crystallographica. Section E, volume 66, pp. 3175-10
Julie BRAUN, Irving BOITTIAUX, Anaëlle TILBORG, Didier LAMBERT, Johan WOUTERS
2010
On the fractional crystallization of palm olein: solid solutions and eutectic solidification, in Food research international
Gijs CALLIAUW, Eveline FREDRICK, Veronique GIBON, Wim DE GREYT, Johan WOUTERS, Imogen FOUBERT, Koen DEWETTINCK
2010
Advantages of cocrystallization in the field of solid-state pharmaceutical chemistry: L-Proline and MnCl2, in European journal of medicinal chemistry, volume 45, pp. 3511-3517
Anaëlle TILBORG, Catherine MICHAUX, Bernadette NORBERG, Johan WOUTERS
2010
Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns, in J. Phys. Chem. B, volume 114, pp. 4789-4801
Aymeric NAÔMÉ, Patric SCHYMAN, Aatto LAAKSONEN, Daniel VERCAUTEREN
2010
Analysis of the interactions taking place in the recognition site of a bimetallic Mg(II)-Zn(II) enzyme, isopentenyl diphosphate isomerase: a parallel quantum-chemical and polarizable molecular mechanics study, in J. Phys. Chem. B, volume 114, pp. 4884-4895
Nohad GRESH, Nicole AUDIFFREN, Jean-Philippe PIQUEMAL, Jerome DE RUYCK, Marie LEDECQ, Johan WOUTERS
2010
endo-3,3-Dimethyl-4-oxobicyclo[3.1.0]hexan-2-yl methanesulfonate, in Acta crystallographica. Section E: Structure reports, volume E66, issue 0948
Adrian KREMER, Bernadette NORBERG, Alain KRIEF, Johan WOUTERS
2010
Bis-tetrahydroisoquinoline derivatives: structure analysis of the three stereoisomers of 1,1'-(propane-1,3-diyl)-bis-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline), in European journal of medicinal chemistry, volume 45, pp. 3240-3244
Johan WOUTERS, Kossay ELASAAD, Bernadette NORBERG, Amaury GRAULICH, Jean-François LIÉGEOIS
2010
NF-kappaB inducing kinase (NIK) inhibitors: identification of new scaffolds using virtual screening , in Bioorganic and Medicinal Chemistry Letters, volume 20, issue 15, pp. 4515-4520
Jérémie MORTIER, Bernard MASEREEL, Caroline REMOUCHAMPS, Corinne GANEFF, Jacques PIETTE, Raphael FRÉDÉRICK
2010
An allosteric heteroditopic receptor for neutral guests and contact ion pairs with a remarkable selectivity for ammonium fluoride salts, in Organic & biomolecular chemistry, volume 8, pp. 4607-4616
Angélique LASCAUX, Stéphane LE GAC, Johan WOUTERS, Ivan JABIN
2010
On the aromatic character of 1,2-dihydro-1,2-azaborine according to magnetic criteria, in J. Phys. Chem. Lett., volume 1, pp. 1563-1568
Raphaël CARION, Vincent LIÉGEOIS, Benoît CHAMPAGNE, Davide BONIFAZI, Stefano PELLONI, Paolo LAZZERETTI
2009
DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite, in J. Mol. Catal. A, volume 305, pp. 90-94
Alexandre LARIN, Georgii ZHIDOMIROV, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2009
Ion-Exchanged Binuclear Clusters as Active Sites of Selective Oxidation over Zeolites, in J. Phys. Chem. C, volume 113, pp. 8258-8265
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2009
Fragment-Based Prediction of Cytochromes P450 2D6 and 1A2 Inhibition by Recursive Partitioning, in SAR QSAR Environ. Res., volume 20, pp. 185-205
Julien BURTON, Emeric DANLOY, Daniel VERCAUTEREN
2009
Assessing the potential of zwitterionic NHC-CS2 adducts for probing the stereoelectronic parameters of N-heterocyclic carbenes, in Eur. J. Inorg. Chem., pp. 1882-1891
Lionel DELAUDE, Albert DEMONCEAU, Johan WOUTERS
2009
Comparing the crystallization and polymorphic behaviour of saturated and unsaturated monoglycerides, in Food research international, volume 42, pp. 1415-1425
Jeroen VEREECKEN, Wouter MEEUSSEN, Imogen FOUBERT, Ans LESAFFER, Johan WOUTERS, Koen DEWETTINCK
2009
Virtual Screening for Cytochromes P450: Successes of Machine Learning Filters, in Comb. Chem. High Throughput Screen, volume 12, pp. 369-382
Julien BURTON, Ismail IJJAALI, Francois PETITET, Andre MICHEL, Daniel VERCAUTEREN
2009
Synthesis and catalytic evaluation of ruthenium-arene complexes generated using imidazol(in)ium-2-carboxylates and dithiocarboxylates, in Organometallics, volume 28, pp. 4056-4064
Lionel DELAUDE, Xavier SAUVAGE, Albert DEMONCEAU, Johan WOUTERS
2009
Making sense of a missense mutation: characterization of MutT2, a nudix hydrolase from Mycobacterium tuberculosis, and the G58R mutant encoded in W-Beijing strains of M. tuberculosis, in Biochemistry, volume 48, pp. 699-708
Nicole MORELAND, Caroline CHARLIER, Andrew DINGLEY, Edward BAKER, J. Shaun LOTT
2009
Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives , in Journal of physical chemistry. C, volume 113 , pp. 16821-16833
Julien PREAT, Catherine MICHAUX, Denis JACQUEMIN, Eric PERPÈTE
2009
Sensing Mechanism of Calix[4]arene-Substituted Poly(thiophene) Ion Receptor: Effects of the Selectivity on the Molecular Rigidity , in Journal of physical chemistry. B, volume 113 , pp. 8284-8287
Francisco RODRIGUEZ-ROPERO, Julien PREAT, David ZANUY, Juan TORRAS, Carlos ALEMAN
2009
Sensing Abilities of Crown Ether Functionalized Polythiophenes , in Chemistry: A european journal, volume 15, pp. 4676-4684
Jordi CASANOVAS, Julien PREAT, David ZANUY, Carlos ALEMAN
2009
Structural and theoretical studies of [6-bromo-1-(4-fluorophenylmethyl)-4(1H)-quinolinon-3-yl)]-4-hydroxy-2-oxo-3-butenoïc acid as HIV-1 integrase inhibitor, in Bioorganic & medicinal chemistry letters, volume 19, pp. 4806-4809
Pierre VANDURM, Christine CAUVIN, Allan GUIGUEN, Benoit GEORGES, Kiet LE VAN, Valérie MARTINELLI, Christelle CARDONA, Gladys MBEMBA, Jean-François MOUSCADET, Laszlo HEVESI, Carine VAN LINT, Johan WOUTERS
2009
Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes, in Journal of molecular structure: THEOCHEM , volume 901 , pp. 24-30
Julien PREAT, Adèle LAURENT, Catherine MICHAUX, Eric PERPÈTE, Denis JACQUEMIN
2009
Xylanase XYL1p from Scytalidium acidophilum: site-directed mutagenesis and acidophilic adaptation, in Bioresource technology, volume 100, pp. 6465-6471
Bassam AL BALAA, Kristof BRIJS, Kurt GEBRUERS, Jean VANDENHAUTE, Johan WOUTERS, Isabelle HOUSEN
2009
Two-way molecular switches with large nonlinear optical contrast, in Chem. Eur. J., volume 15, pp. 2560-2571
Fabien MANÇOIS, Jean-Luc POZZO, Jianfeng PAN, Frédéric ADAMIETZ, Vincent RODRIGUEZ, Laurent DUCASSE, Frédéric CASTET, Aurélie PLAQUET, Benoît CHAMPAGNE
2009
Theoretical investigation of the dynamic first hyperpolarizability of DHA-VHF molecular switches, in New J. Chem., volume 33, pp. 1349-1356
Aurélie PLAQUET, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Eléna BOGDAN, Vincent RODRIGUEZ, Jean-Luc POZZO
2009
Coarse Point Charge Models For Proteins From Smoothed Molecular Electrostatic Potentials, in J. Chem. Theory Comput., volume 5, pp. 3279-3298
Laurence LEHERTE, Daniel VERCAUTEREN
2009
New pyridinone derivatives as potent HIV-1 nonnucleoside reverse transcriptase inhibitors, in J. Med. Chem. , volume 52, pp. 3636-3643
Kiet LE VAN, Christine CAUVIN, Stéphane DE WALQUE, Benoit GEORGES, Sandro BOLAND, Valérie MARTINELLI, Dominique DEMONTÉ, François DURANT, Laszlo HEVESI, Carine VAN LINT
2009
Phosphoinositide-3-kinase (PI3K) inhibitors: identification of new scaffolds using virtual screening, in Bioorganic and medicinal chemistry letters, volume 19, issue 20, pp. 5842-5847
Raphael FRÉDÉRICK, claire MAWSON, Jackie KENDALL, Gordon REWCASTLE, Claire CHAUSSADE, Peter SHEPHERD, William DENNY
2009
Impact ot tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes, in Journal of molecular structure: THEOCHEM, volume 901, pp. 24-30
Julien PREAT, Adèle LAURENT, Catherine MICHAUX, Eric PERPÈTE, Denis JACQUEMIN
2009
Quantitative Evaluation of Solvation and Packing Effects on the Visible Absorption of Anthraquinone Derivatives, in Dyes Pigment., volume 81, pp. 97-102
Julien PREAT, Denis JACQUEMIN, Julien BURTON, Daniel VERCAUTEREN, Eric PERPÈTE
2009
Synthesis and biological evaluation of a new family of anti-benzylanilinosulfonamides as CA IX inhibitors, in European journal of medicinal chemistry, volume 44, pp. 511-518
Anne THIRY, Aurélie DELAYEN, Laurence GOOSSENS, Raymond HOUSSIN, Marie LEDECQ, Aurélie FRANKART, Jean-Michel DOGNÉ, Johan WOUTERS, Claudiu T. SUPURAN, Jean-Pierre HENICHART, Bernard MASEREEL
2009
Structure and X-ray conformation of pseudodesmins A and B, two new cyclic lipodepsipeptides from Pseudomonas bacteria, in Tetrahedron, volume 65, pp. 4173-4181
Davy SINNAEVE, Catherine MICHAUX, Johan VAN HEMEL, Jan VANDENKERCKHOVE, Eric PEYS, Frans BORREMANS, Benedikt SAS, Johan WOUTERS, José MARTINS
2009
Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors, in Bioorganic and Medicinal Chemistry, volume 17, pp. 553-557
Anne THIRY, Marie LEDECQ, Alessandro CECCHI, Raphael FRÉDÉRICK, Jean-Michel DOGNÉ, Johan WOUTERS, Bernard MASEREEL, Claudiu T. SUPURAN
2009
Vibrational Raman optical activity of pi-conjugated helical systems: hexahelicene and heterohelicenes, in J. Comput. Chem., volume 30, pp. 1261-1278
Vincent LIÉGEOIS, Benoît CHAMPAGNE
2009
Impact of the crystallinity on the physical properties of inulin during water sorption, in Food biophysics, volume 4, pp. 49-58
Sébastien RONKART, Michel PAQUOT, Christophe BLECKER, Christian FOUGNIES, Lynn DORAN, Jean Christophe LAMBRECHTS, Bernadette NORBERG, Claude DEROANNE
2009
A vibrational Raman optical activity study of 1,1 '-binaphthyl derivatives, in ChemPhysChem, volume 10, pp. 2017-2025
Vincent LIÉGEOIS
2008
Collective Motions in Protein Structures: Applications of Elastic Network Models Built from Electron Density Distributions, in Comput. Phys. Commun., volume 179, pp. 171-180
Laurence LEHERTE, Daniel VERCAUTEREN
2008
A MBP-FAAH fusion protein as a tool to produce human and rat fatty acid amide hydrolase: expression and pharmacological comparison, in Amino acids, volume 34, pp. 127-133
G. LABAR, F. VLIET, Johan WOUTERS, D. LAMBERT
2008
Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect, in Chemical physics letters, volume 451, pp. 111-115
Akihito TAKEBE, Masayoshi NAKANO, Ryohei KISHI, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2008
Structure-based drug design targeting biosynthesis of isoprenoïds: a crystallographic state of the art of the involved enzymes, in Current Protein and Peptide Sciences, volume 9, issue 2, pp. 117-137
Jerome DE RUYCK, Johan WOUTERS
2008
Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal, in The journal of chemical physics, volume 128, pp. 244713
Malgorzta OLEJNICZ, Magdalena PECUL, Benoît CHAMPAGNE, Edith BOTEK
2008
Naphthidine di(radical cation)s-stabilized palladium nanoparticles for efficient catalytic Suzuki-Miyaura cross-coupling reactions, in Tetrahedron, volume 64, pp. 372-381
Christophe DESMARETS, Rafik OMAR-AMRANI, Alain WALCARIUS, Jacques LAMBERT, Benoît CHAMPAGNE, Yves FORT, Raphaël SCHNEIDER
2008
Modelling the UV/visible spectrum of tetrakis(phenylethynyl)benzene, in Journal of molecular structure: Theochem, volume 863, pp. 123-127
Denis JACQUEMIN, Eric PERPÈTE, Carlo ADAMO
2008
Second-harmonic generation in GFP-like proteins, in J. Am. Chem. Soc., volume 130, pp. 15713-15719
Inge ASSELBERGHS, Cristina FLORS, Lara FERRIGHI, Edith BOTEK, Benoît CHAMPAGNE, Hideaki MIZUNO, Ryoko ANDO, Atsushi MIYAWAKI, Johan HOFKENS, Mark VAN DER AUWERAER, Koen CLAYS
2008
Joint theoretical experiment investigation of the electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ nitroxide mediated polimerization (in situ NMP) of vinyl monomers, in J. Phys. Chem. B, volume 112, pp. 10432-10442
Natalia ZARYCZ, Edith BOTEK, Benoît CHAMPAGNE, Valérie SCIANNAMÉA, Christine JÉRÔME, Christophe DETREMBLEUR
2008
Theoretical study on second hyperpolarizabilities of singlet diradical square planar nickel complexes involving o-semiquinonato type ligands, in J. Phys. Chem. A, volume 112, pp. 8423-8429
Hitoshi FUKUI, Ryohei KISHI, Takuya MINAMI, Hiroshi NAGAI, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Masayoshi NAKAMO
2008
Theoretical investigation of the geometries and UV-vis spectra of poly(L-glutamic acid) featuring a photochromic azobenzene side chain, in Journal of chemical theory and computation, volume 4, pp. 637-645
Pierre-Francois LOOS, Julien PREAT, Adèle LAURENT, Catherine MICHAUX, Denis JACQUEMIN, Eric PERPÈTE, Xavier ASSFELD
2008
Intermolecular interaction effects on the second hyperpolarizability of open-shell singlet diphenalenyl radical dimer, in Chemical physics letters, volume 454, pp. 97-104
Masayoshi NAKANO, Akihito TAKEBE, Ryohei KISHI, Hitoshi FUKUI, Takuya MINAMI, Kazuki KUBOTA, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2008
Strong two-photon circular dichroism in helicenes: a theoretical investigation, in Journal of chemical theory and computation, volume 4, pp. 457-467
Branislav JANSÍK, Antonio RIZZO, Hans AGREN, Benoît CHAMPAGNE
2008
Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers, in The journal of chemical physics, volume 128, pp. 114108
Bernard KIRTMAN, Sean BONNESS, Alejandro RAMIREZ-SOLIS, Benoît CHAMPAGNE, Hironori MATSUMOTO, Hideo SEKINO
2008
Modelling the acidochromism of pyridylazulenes, in Chemical physics letters, volume 457, pp. 91-95
Denis JACQUEMIN, Alexandre LEWALLE, Eric PERPÈTE
2008
J-complexes of retinol formed within the nanoparticles prepared from microemulsions, in Colloid Polym. Sci., volume 286, pp. 15-30
Caroline DESTREE, Stéphanie GEORGE, Benoît CHAMPAGNE, Maxime GUILLAUME, Jacques GHIJSEN, Janos B.NAGY
2008
Species distribution and coordination of uranyl chloro complexes in acetonitrile, in Inorganic chemistry, volume 47, pp. 2987-2993
Christoph HENNIG, Kelly SERVAES, Peter NOCKEMANN, Kristof VAN HECKE, Luc VAN MEERVELT, Johan WOUTERS, Linda FLUYT, Christiane GÖRLLER-WALRAND, Rik VAN DEUN
2008
Fast and reliable theoretical determination of pKa* for photoacids, in Journal of physical chemistry letters, volume 112, pp. 794-796
Denis JACQUEMIN, Eric PERPÈTE, Ilaria CIOFINI, Carlo ADAMO
2008
TD-DFT performance for the visible absorption spectra of organic dyes: conventional versus long-range hybrids, in Journal of chemical theory and computation, volume 4, pp. 123-135
Denis JACQUEMIN, Eric PERPÈTE, Gustavo SCUSERIA, Ilaria CIOFINI, Carlo ADAMO
2008
Rototranslational sum rules for electromagnetic hypershielding at the nuclei and related atomic Cartesian derivatives of the optical rotatory power, in J. Chem. Phys., volume 128, pp. 244107-10
Vincent LIÉGEOIS, Benoît CHAMPAGNE, Paolo LAZZERETTI
2008
Can Descriptors of the Electron Density Distribution Help to Distinguish Functional Groups?, in J. Chem. Inf. Model., volume 48, issue 10, pp. 1974-1983
Julien BURTON, Nathalie MEURICE, Laurence LEHERTE, Daniel VERCAUTEREN
2008
Indanesulfonamides as carbonic anhydrase inhibitors and anticonvulsant agents: structure-activity relationship and pharmacological evaluation, in European journal of medicinal chemistry, volume 43, pp. 2853-2860
Anne THIRY, Stéphanie ROLIN, Daniela VULLO, Aurélie FRANKART, Andrea SCOZZAFAVA, Jean-Michel DOGNÉ, Johan WOUTERS, Claudiu T. SUPURAN, Bernard MASEREEL
2008
Density Functional Investigations on the Acidic Properties of the Novel ZOL Molecular Sieves, in Studies in Surface Science and Catalysis, volume 174, pp. 733-736
Daniel VERCAUTEREN, Ezar HAMAD, Mohamed ELANANY
2008
Assessment of the Accuracy of TD-DFT Absorption Spectra: Substituted Benzenes, in Coll. Czech. Chem. Comm., volume 73, pp. 898-908
Jean-Marie ANDRÉ, Denis JACQUEMIN, Eric PERPÈTE, Daniel VERCAUTEREN, Valérie WATHELET
2008
Toward a Better Understanding of the Templating Effect in the Formation of Porous Frameworks: AlPO4-5 A Case of Study, in Studies in Surface Science and Catalysis, volume 174, pp. 905-908
Mohamed ELANANY, Bao-Lian SU, Daniel VERCAUTEREN
2008
Crystal structure of a cold-adapted C Beta-lactamase, in FEBS journal, volume 275, pp. 1687-1697
Catherine MICHAUX, Jan MASSANT, Frédéric KERFF, Jean-Marie FRÈRE, Jean-Denis DOCQUIER, Isabel VANDENBERGHE, Bart SAMYN, Annick PIERRARD, Georges FELLER, Paulette CHARLIER, Jozef VAN BEEUMEN, Johan WOUTERS
2008
A theoretical study of the perfluoro-diarylethenes electronic spectra, in Journal of photochemistry and photobiology. A: Chemistry, volume 2008, pp. 211-223
François MAUREL, Aurélie PERRIER, Eric PERPÈTE, Denis JACQUEMIN
2008
Collective Motions of Rigid Fragments in Protein Structures from Smoothed Electron Density Distributions, in J. Comput. Chem., volume 29, pp. 1472-1489
Laurence LEHERTE, Daniel VERCAUTEREN
2008
On the TD-DFT UV/vis spectra accuracy: the azoalkanes, in Theor. Chem. Account, volume 120, pp. 405-410
Denis JACQUEMIN, Eric PERPÈTE, Ilaria CIOFINI, Carlo ADAMO
2008
Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory, in Chemical physics letters, volume 456, pp. 101-104
Eric PERPÈTE, Jean-Charles JACQUEMIN, Carlo ADAMO, Gustavo SCUSERIA
2008
Crystal structure of type 2 isopentenyl diphosphate isomerase from Thermus thermophilus in complex with inorganic pyrophosphate, in Biochemistry, volume 47, issue 35, pp. 9051-9053
Jerome DE RUYCK, Jenny POUYEZ, Steven C. ROTHMAN, C. Dale POULTER, Johan WOUTERS
2008
Impact of the crystallinity on the physical properties of inulin during water sorption, in Food biophysics
Sébastien RONKART, Michel PAQUOT, Christophe BLECKER, Christian FOUGNIES, Lynn DORAN, Jean Christophe LAMBRECHTS, Bernadette NORBERG, Claude DEROANNE
2008
Molecular Modeling Approaches to the Design and Discovery of New Drugs: The Example of Phosphoinositide-3-Kinases (PI3Ks), in Chimie Nouvelle, volume 99, pp. 8-14
Raphael FRÉDÉRICK, William DENNY
2008
Resonance Raman spectra and Raman excitation profiles of Rhodamine 6G from time-dependent density functional theory , in ChemPhysChem, volume 9, pp. 1667-1669
Julien GUTHMULLER, Benoît CHAMPAGNE
2008
In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches, in Phys. Chem. Chem. Phys., volume 10, pp. 6223-6232
Aurélie PLAQUET, Maxime GUILLAUME, Benoît CHAMPAGNE, Frédéric CASTET, Laurent DUCASSE, Jean-Luc POZZO, Vincent RODRIGUEZ
2008
Investigation on the second-order nonlinear optical responses in the keto-enol equilibrium of anil derivatives, in J. Phys. Chem. C, volume 112, pp. 5638-5645
Aurélie PLAQUET, Maxime GUILLAUME, Benoît CHAMPAGNE, Léa ROUGIER, Fabien MANÇOIS, Vincent RODRIGUEZ, Jean-Luc POZZO, Laurent DUCASSE, Frédéric CASTET
2008
Stepwise hydration of protonated proline, in Journal of physical chemistry letters. B, volume 112, pp. 7702-7705
Catherine MICHAUX, Johan WOUTERS, Eric PERPÈTE, Denis JACQUEMIN
2008
Protecting role of cosolvents in protein denaturation by SDS: a structural study, in BMC structural biology, volume 8, issue 29
Catherine MICHAUX, Jenny POUYEZ, Johan WOUTERS, Gilbert PRIVÉ
2008
Microhydration of protonated glycine: an ab initio family tree, in J. Phys. Chem. B, volume 112, pp. 2430-2438
Catherine MICHAUX, Johan WOUTERS, Eric PERPÈTE, Denis JACQUEMIN
2008
A Single E141A mutation in the xylanase XYL1p from Scytalidium acidophilum improves its activity at pH 4.0
Bassam AL BALAA, Kristof BRIJS, Kurt GEBRUERS, Jean VANDENHAUTE, Johan WOUTERS, Isabelle HOUSEN
2008
Modeling of sucrose crystallization kinetics: the influence of glucose and fructose, in Journal of crystal growth, volume 310, pp. 3498-3503
S. OUIAZZANE, B. MESSNAOUI, S. ABDERAFI, Johan WOUTERS, T. BOUNAHMIDI
2008
Monoclinic form of isopentenyl diphosphate isomerase: a case of polymorphism in biomolecular crystals., in Acta Crystallographica Section F, volume F64, pp. 239-242
Jerome DE RUYCK, Yamina OUDJAMA, Johan WOUTERS
2008
Theoretical and experimental investigation of electric field induced second harmonic generation in tetrathia[7]helicenes, in J. Phys. Chem. C, volume 112, pp. 7900-7907
Alberto BOSSI, Emanuela LICANDRO, Stefano MAIORANA, Clara RIGAMONTI, Stefania RIGHETTO, G. Richard STEPHENSON, Milena SPASSOVA, Edith BOTEK, Benoît CHAMPAGNE
2008
Electric Field Convergence Versus Atomic Basis Sets in All-Siliceous Zeolites, in J. Comput. Chem., volume 29, pp. 130-138
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2008
Bis-tetrahydroisoquinoline derivatives: AG525E1, a new step in the search for non-quaternary non-peptidic small conductance Ca2+-activated K+ channel blockers, in Bioorganic & medicinal chemistry letters, volume 18, pp. 3440-3445
Amaury GRAULICH, Cédric LAMY, Livia ALLEVA, Sébastien DILLY, Philippe CHAVATTE, Johan WOUTERS, Vincent SEUTIN, Jean-François LIÉGEOIS
2008
The crystal structure of sursassite from the Lienne valley, Stavelot massif, Belgium, in Eur. J. Mineral., volume 20, pp. 993-998
Frédéric HATERT, André-Mathieu FRANSOLET, Johan WOUTERS, Heinz-Jürgen BERNHARDT
2008
Tayloring standard TDDFT approaches for computing UV/Vis transitions in thiocarbonyl chromophores, in International journal of quantum chemistry, volume 108, pp. 762-773
Julien PREAT, Denis JACQUEMIN, Eric PERPÈTE
2008
New R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(phenylaminothiocarbonylamino)2H-1-benzopyrans strcturally related to (±)-cromakalim as tissue-selective pancreatic β-cell KATP channel openers, in Bioorganic & medicinal chemistry, volume 16, pp. 5704-5719
Sophie SEBILLE, Pascal DE TULLIO, Xavier FLORENCE, Bénédicte BECKER, Marie-Hélène ANTOINE, Catherine MICHAUX, Johan WOUTERS, Bernard PIROTTE, Philippe LEBRUN
2008
Modeling the microhydration of protonated alanine, in J. Phys. Chem. B, volume 112, pp. 9896-9902
Catherine MICHAUX, Johan WOUTERS, Eric PERPÈTE, Denis JACQUEMIN
2008
Delocalisation in conjugated triazene chromophores: insights from theory, in Chemical physics letters, volume 451, pp. 37-42
Julien PREAT, Catherine MICHAUX, Alexandre LEWALLE, Eric PERPÈTE, Denis JACQUEMIN
2008
Cobalt-mediated radical polymerization of acrylonitrile: kinetics investigations and DFT calculations, in Chem. Eur. J., volume 14, pp. 7623-7637
Antoine DEBUIGNE, Catherine MICHAUX, Christine JÉRÔME, Robert JÉRÔME, Rinaldo POLI, Christophe DETREMBLEUR
2008
Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest., in J. Phys. Chem. A., volume 112, pp. 6992-6998
Edith BOTEK, Claudia GIRIBET, Martin RUIZ DE AZUA, Delia BERNIK, Martin NEGRI
2008
A joined theoretical-experimental investigation on the 1H and 13C NMR signatures of defects in poly(vinyl chloride), in J. Phys. Chem. B, volume 112, pp. 14804-14818
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy B. MARIN, Peter ADRIAENSENS, Jan M. GELAN
2008
A Quantitative Prediction of the Electronic Spectra of Thiocarbonyl Chromophores: TD-DFT versus SAC-CI, in Theoretical chemistry accounts, volume 119, pp. 463-468
Julien PREAT, Denis JACQUEMIN, Daniel VERCAUTEREN, Eric PERPÈTE
2007
Ab Initio QM Calculation of the Electric Field Convergence Versus Atomic Basis Sets in Periodic Models of Proton-Substituted Zeolites, in Internat. J. Quantum Chem., volume 107, pp. 3137-3150
Alexandre LARIN, Dimitrii TRUNIKOV, Daniel VERCAUTEREN
2007
Structural, Energetic, and Dynamical Properties of Rotaxanes Constituted of alpha-Cyclodextrins and an Azobenzene Chain, in J. Mol. Graph. Model., volume 26, pp. 104-116
Ludovic BRIQUET, Nicolas STAELENS, Laurence LEHERTE, Daniel VERCAUTEREN
2007
Theoretical and Experimental Analyses of the Synergism in the Dielectric Strength for C3F8/C2HF5 Mixtures, in J. Appl. Phys., volume 101, pp. 306-1-306-14
Alexandre LARIN, Nathalie MEURICE, François GENTILS, Christian FIEVET
2007
Theoretical and Experimental Analyses of the Synergism in the Dielectric Strength for C3F8/C2HF5 Mixtures, in J. Appl. Phys., volume 101, pp. 306-1-306-14
Alexandre LARIN, Nathalie MEURICE
2007
Theoretical and Experimental Analyses of the Synergism in the Dielectric Strength for C3F8/C2HF5 Mixtures, in J. Appl. Phys., volume 101, pp. 306/1-306/14
Alexandre LARIN, Nathalie MEURICE, François GENTILS, Christian FIEVET, Daniel VERCAUTEREN
2007
Quick Scheme for Evaluation of Atomic Charges in Arbitrary Aluminophosphate Sieves on the Basis of Electron Densities Calculated with DFT Methods, in J. Comput. Chem., volume 28, pp. 1696-1703
Alexandre LARIN, Wilfried MORTIER, Daniel VERCAUTEREN
2007
Second hyperpolarizability of zethrenes., in CoLe, volume 3, issue 2-4, pp. 333-338
Masayoshi NAKANO, Ryohei KISHI, Akihito TAKEBE, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2007
Fluorescence of 1,8-naphthalimide: a PCM-TD-DFT investigation, in Chemical physics letters, volume 448, pp. 3-6
Denis JACQUEMIN, Eric PERPÈTE, Giovanni SCALMANI, Michael FRISCH, Carlo ADAMO
2007
Theoretical evaluation of the Faraday effect in organic compounds., in CoLe, volume 3, issue 2-4, pp. 193-200
Edith BOTEK, Benoît CHAMPAGNE, Palash GANGOPADHYAY, André PERSOONS, Thierry VERBIEST
2007
Towards the understanding of the absorption spectra of NAD(P)H/NAD(P)+ as a common indicator of dehydrogenase enzymatic activity, in Chemical Physics Letters, volume 450, pp. 119-122
Jerome DE RUYCK, Maureen FAMERÉE, Johan WOUTERS, Eric PERPÈTE, Julien PREAT, Denis JACQUEMIN
2007
Electric and magnetic properties of atoms and molecules: aspecial issue in honour of Professor A.D. Buckingham, in CoLe, volume 3, issue 2-4, pp. I-IV
M. PAPADOPOULOS, G. MAROULIS, Benoît CHAMPAGNE
2007
(±)-2-Benzoyl-8-ethyl-1,2-dihydro-isoquinoline-1-carbonitrile: an original Reissert compound, in Acta crystallographica. E, volume 63, pp. 3161-1-8
A. GRAULICH, Bernadette NORBERG, J.-F. LIÉGEOIS, Johan WOUTERS
2007
Exploration of the binding mode of indanesulfonamides as selective inhibitors of human carbonic anhydrase type VII by targeting Lys91, in ChemMedChem, volume 2, issue 9, pp. 1273-1280
Anne THIRY, Bernard MASEREEL, Jean-Michel DOGNÉ, Claudiu T. SUPURAN, Johan WOUTERS, Catherine MICHAUX
2007
TD-DFT investigation of diarylethene dyes with cyclopentene, dihydrothiophene, and dihydropyrrole bridges, in J. Phys. Chem. A, volume 111, pp. 5528-5534
Eric PERPÈTE, François MAUREL, Denis JACQUEMIN
2007
Circular dichroism of helical structures using semiempirical methods., in The journal of chemical physics, volume 127, pp. 204101
Edith BOTEK, Benoît CHAMPAGNE
2007
Disulfiram is an inhibitor of human purified monoacylglycerol lipase, the enzyme regulating 2-arachidonoylglycerol signaling, in ChemBioChem, volume 8, pp. 1293-1297
Geoffray LABAR, Cédric BAUVOIS, Giulio MUCCIOLI, Johan WOUTERS, Didier LAMBERT
2007
Mechanism-Based Thrombin Inhibitors: Design, Synthesis, and Molecular Docking of a New Selective 2-Oxo-2H-1-benzopyran Derivative, in Journal of Medicinal Chemistry, volume 50, pp. 3645-3650
Raphael FRÉDÉRICK, Severine ROBERT, Caroline CHARLIER, Johan WOUTERS, Bernard MASEREEL, Lionel POCHET
2007
First hyperpolarizability of polymethineimine with long-range corrected functionals, in The journal of chemical physics, volume 126, pp. 191108-1-4
Denis JACQUEMIN, Eric PERPÈTE, Miroslav MEDVED, Giovanni SCALMANI, Michael FRISCH, Rika KOBAYASHI, Carlo ADAMO
2007
Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push-pull oligomers, in International journal of quantum chemistry, volume 107, pp. 2066-2074
Eric PERPÈTE, Denis JACQUEMIN
2007
Evaluation ab initio de la couleur de diaryléthènes présentant un pont maléimide, in C.R. Chimie, volume 10, pp. 1227-1233
Denis JACQUEMIN, Eric PERPÈTE
2007
A generalized Romberg differentiation procedure for calculation of hyperpolarizabilities, in Journal of molecular structure: Teochem, volume 847, pp. 39-46
Miroslav MEDVED, Maria STACHOVA, Denis JACQUEMIN, Jean-Marie ANDRÉ, Eric PERPÈTE
2007
Photochromic properties of dithienylazoles and other conjugated diarylethenes, in Journal of photochemistry and photobiology A: Chemistry, volume 192, pp. 211-219
Adèle LAURENT, Jean-Marie ANDRÉ, Eric PERPÈTE, Denis JACQUEMIN
2007
A MBP-FAAH fusion protein as a tool to produce human and rat fatty acid amide hydrolase: expression and pharmacological comparison, in Amino acids
G. LABAR, F. VLIET, Johan WOUTERS, D. LAMBERT
2007
NLO responses of small polymethineimine oligomers: a CCSD(T) study, in Journal of molecular structure: Teochem, volume 821, pp. 160-165
Miroslav MEDVED, Jozef NOGA, Denis JACQUEMIN, Xavier ASSFELD, Eric PERPÈTE
2007
Assessment of long-range corrected functionals performance for n→ π transitions in organic dyes, in The journal of chemical physics, volume 127, pp. 94102--6
Denis JACQUEMIN, Eric PERPÈTE, Oleg VYDROV, Gustavo SCUSERIA, Carlo ADAMO
2007
A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes, in Chemical physics letters, volume 436, issue 4-6, pp. 388-393
Philippe D'ANTUONO, Edith BOTEK, Benoît CHAMPAGNE, Joris WIEME, Marie-Françoise REYNIERS, Guy MARIN, Peter ADRIAENSENS, Jan GELAN
2007
An ab initio scheme for quantitative predictions of the visible spectra of diarylethenes, in Journal of photochemistry and photobiology. A: Chemistry, volume 187, issue 1, pp. 40-44
Eric PERPÈTE, Denis JACQUEMIN
2007
Towards the understanding of the chromatic behaviour of triphenylmethane derivatives, in Chemical Physics, volume 335, pp. 177-186
Julien PREAT, Denis JACQUEMIN, Valérie WATHELET, Jean-Marie ANDRÉ, Eric PERPÈTE
2007
Ab initio tools for the accurate prediction of the visible spectra of anthraquinones, in Spectrochimica Acta Part A : Molecular and Biomolecular Spectroscopy, volume 67, issue 2, pp. 334-341
Denis JACQUEMIN, Valérie WATHELET, Julien PREAT, Eric PERPÈTE
2007
Hemi-indigo photochroms: a theoretical investigation, in Chemical physics letters, volume 436, issue 1-3, pp. 84-88
Adèle LAURENT, Jean-Marie ANDRÉ, Eric PERPÈTE, Denis JACQUEMIN
2007
Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones, in Molecular physics, volume 105, issue 2-3, pp. 325-331
Denis JACQUEMIN, Xavier ASSFELD, Julien PREAT, Eric PERPÈTE
2007
The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: a CIS and TD-DFT comparative study, in Chemical physics letters, volume 438, issue 4-6, pp. 208-212
Denis JACQUEMIN, Eric PERPÈTE, Xavier ASSFELD, Giovanni SCALMANI, Michael FRISCH, Carlo ADAMO
2007
A TD-DFT investigation of UV spectra of pyranoïdic dyes: a NCM vs PCM comparison, in Journal of molecular structure: THEOCHEM, volume 808, pp. 85-91
Julien PREAT, Pierre-François LOOS, Xavier ASSFELD, Denis JACQUEMIN, Eric PERPÈTE
2007
In Silico Molecular Similarity and Complementarity Based on the Electron Density, in Chimie Nouvelle, issue 94, pp. 14-21
Andy BECUE, Julien BURTON, Laurent DURY, Carine HANSENNE, Alexandre LARIN, Thibaud LATOUR, Laurence LEHERTE, Nathalie MEURICE, Joachim PETIT, Daniel VERCAUTEREN
2007
Assessment of the efficiency of long-range corrected functionals for some properties of large compounds, in Journal of chemical physics, volume 126, pp. 144105-1-12
Denis JACQUEMIN, Eric PERPÈTE, Giovanni SCALMANI, Michael FRISCH, Rika KOBAYASHI, Carlo ADAMO
2007
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals, in Journal of computational chemistry, volume 29, issue 6, pp. 921-925
Denis JACQUEMIN, Eric PERPÈTE, Ilaria CIOFINI, Carlo ADAMO
2007
DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: comparison of two SCRF continuum models, in International journal of quantum chemistry, volume 107, pp. 574-585
Julien PREAT, Pierre-François LOOS, Xavier ASSFELD, Denis JACQUEMIN, Eric PERPÈTE
2007
Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines, in J. Phys. Chem. A, volume 111, pp. 9914-9923
Maxime GUILLAUME, Benoît CHAMPAGNE, Nadezhda MARKOVA, Venelin ENCHEV, Frédéric CASTET
2007
Acido-triggered nonlinear optical switches: benzazolo-oxazolidines, in J. Phys. Chem. B, volume 111, pp. 9795-9802
Fabien MANÇOIS, Lionel SANGUINET, Jean-Luc POZZO, Maxime GUILLAUME, Benoît CHAMPAGNE, Vincent RODRIGUEZ, Frédéric ADAMIETZ, Laurent DUCASSE, Frédéric CASTET
2007
Theoretical investigation of the EPR hyperfine coupling constants in amino derivatives, in Phys. Chem. Chem. Phys., volume 9, pp. 828-836
Agnieszka ROGOWSKA, Sébastien KUHL, Raphaël SCHNEIDER, Alain WALCARIUS, Benoît CHAMPAGNE
2007
Relationship between third-order nonlinear optical properties and magnetic interactions in open-shell systems: a new paradigm for nonlinear optics, in Physical review letters, volume 99, pp. 33001-1-4
Masayoshi NAKANO, Ryohei KISHI, Suguru OHTA, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Edith BOTEK, Benoît CHAMPAGNE
2007
Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra, in Chemical physics letters, volume 439, pp. 213-218
Milena SPASSOVA, Inge ASSELBERGHS, Thierry VERBIEST, Koen CLAYS, Edith BOTEK, Benoît CHAMPAGNE
2007
Theoretical design of sulfinate-based ferroelectric liquid crystals displaying second-order nonlinear optical properties, in Chemical physics letters, volume 440, pp. 116-120
Frédéric PERREAULT, Benoît CHAMPAGNE, Armand SOLDERA
2007
First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems, in Chemical physics letters, volume 443, pp. 95-101
Masayoshi NAKANO, Suguru OHTA, Kazuya TOKUSHIMA, Ryohei KISHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Hideaki TAKAHASHI
2007
Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene, in The journal of chemical physics, volume 127, pp. 84103-1-16
Masanori MIURA, Yuriko AOKI, Benoît CHAMPAGNE
2007
Finite-field spin-flip configuration interaction calculation of the second hyperpolarizabilities of singlet diradical systems, in Journal of chemical theory and computation, volume 3, pp. 1699-1707
Ryohei KISHI, Masayoshi NAKANO, Suguru OHTA, Akihito TAKEBE, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK
2007
Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences, in J. Phys. Chem. A, volume 111, pp. 3633-3641
Suguru OHTA, Masayoshi NAKANO, Takashi KUBO, Kenji KAMADA, Koji OHTA, Ryohei KISHI, Nozomi NAKAGAWA, Benoît CHAMPAGNE, Edith BOTEK, Akihito TAKEBE, Shin-ya UMEZAKI, Masahito NATE, Hideaki TAKAHASHI, Shin-ichi FURUKAWA, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI
2007
Ab initio studies of the λ_max of naphthoquinones dyes, in Spectrochimica acta Part A : Molecular and biomolecular spectroscopy, volume 68, pp. 1326-1333
Eric PERPÈTE, Christophe LAMBERT, Valérie WATHELET, Julien PREAT, Denis JACQUEMIN
2007
Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings, in J. Phys. Chem. A, volume 111, pp. 9102-9110
Masayoshi NAKANO, Nozomi NAKAGAWA, Ryohei KISHI, Suguru OHTA, Masahito NATE, Hideaki TAKAHASHI, Takashi KUBO, Kenji KAMADA, Koji OHTA, Benoît CHAMPAGNE, Edith BOTEK, Yasushi MORITA, Kazuhiro NAKASUJI, Kizashi YAMAGUCHI
2007
Comparison of theoretical approaches for computing the bond length alternation of polymethineimine, in Chemical physics, volume 332, pp. 79-85
Denis JACQUEMIN, Eric PERPÈTE, Henry CHERMETTE, Ilaria CIOFINI, Carlo ADAMO
2007
Gauging a hydrocarbon ruler by an intrinsic exciton probe, in Biochemistry
M. Adil KHAN, Chris NEALE, Catherine MICHAUX, Régis POMÈS, Gilbert PRIVÉ, Robert WOODY, Russell BISHOP
2007
Fatty acid amide hydrolase: from characterization to therapeutics, in Chemistry & biodiversity, volume 4, pp. 1882-1902
Geoffray LABAR, Catherine MICHAUX
2007
The Cumulative Coordinate Method for Describing the Electrostatic Potential and Field in Silica Zeolite Polymorphs, in Rus. J. Phys. Chem. Engl. Transl., volume 81, pp. 2003-2015
Alexandre LARIN, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2007
Electrostatic Potential and Field Approximation for Aluminosilicates in Cation-Substituted Forms, in Rus. J. Phys. Chem. Engl. Transl., volume 81, pp. 493-509
Alexandre LARIN, Ruslan SEMENYUK, Dimitrii TRUBNIKOV, Daniel VERCAUTEREN
2007
Strong Templating Effect of TEAOH in the Hydrothermal Genesis of the AlPO4-5 Molecular Sieve: Experimental and Computational Investigations, in J. Mol. Catal. A, volume 270, pp. 295-301
Mohamed ELANANY, Bao-Lian SU, Daniel VERCAUTEREN
2007
The Effect of Framework Organic Moieties on the Acidity of Zeolites: A DFT Study, in J. Mol. Catal. A, volume 263, pp. 195-199
Mohamed ELANANY, Bao-Lian SU, Daniel VERCAUTEREN
2007
A TD-DFT investigation of the visible spectra of fluoro-anthraquinones, in Dyes and pigments, volume 72, pp. 185-191
Julien PREAT, Denis JACQUEMIN, Eric PERPÈTE
2007
On the Geometries and UV/Vis Spectra of Substituted Trans-Azobenzenes, in Chem. Phys. Lett., volume 435, pp. 257-262
Ludovic BRIQUET, Daniel VERCAUTEREN, Jean-Marie ANDRÉ, Eric PERPÈTE, Denis JACQUEMIN
2007
On the basis set convergence of TD-DFT oscillator strengths: dinitrophenylhydrazones as a case study, in Journal of molecular structure: THEOCHEM, volume 804, issue 1-3, pp. 31-34
Denis JACQUEMIN, Eric PERPÈTE
2007
A theoretical investigation of the hydrated glycine cation energetics and structures, in Chemical physics letters, volume 445, pp. 57-61
Catherine MICHAUX, Johan WOUTERS, Denis JACQUEMIN, Eric PERPÈTE
2007
Overexpression, physicochemical characterization, and modeling of a hyperthermophilic Pyrococcus furiosus type 2 IPP isomerase, in Proteins, volume 71, pp. 1699-1707
Raphael DUTOIT, Jerome DE RUYCK, Virginie DURISOTTI, Christianne LEGRAIN, Eric JACOBS, Johan WOUTERS
2006
Numerical integration of exchange energy in the two-dimensional Brillouin zone, in Journal of physics. Condensed matter, volume 18, pp. 5493-5501
Frank HARRIS, Joseph FRIPIAT, Joseph DELHALLE
2006
Fourier representation methods for Møller-Plesset perturbation theory in one-dimensionally periodic systems, in Chemical Physics Letters, volume 422, issue 1-3, pp. 11-14
Joseph FRIPIAT, Joseph DELHALLE, Frank HARRIS
2006
Indanesulfonamides as carbonic anhydrase inhibitors: toward structure-based design of selective inhibitors of the tumor-associated isozyme CA IX, in Journal of Medicinal Chemistry, volume 49, issue 9, pp. 2743-2749
Anne THIRY, Marie LEDECQ, Alessandro CECCHI, Jean-Michel DOGNÉ, Johan WOUTERS, Claudiu T. SUPURAN, Bernard MASEREEL
2005
3,6-disubstituted coumarins as mechanism based inhibitors of Thrombin and Factor Xa, in Journal of Medicinal Chemistry, volume 48, pp. 7592-7603
Raphael FRÉDÉRICK, Severine ROBERT, Caroline CHARLIER, Jerome DE RUYCK, Johan WOUTERS, Bernard PIROTTE, Bernard MASEREEL, Lionel POCHET

Actes de colloques

2011
Discovery and preliminary SARs of new scaffolds of tryptophan 2,3-dioxygenase (TDO) inhibitors using virtual screening, in Book of Abstracts, 25èmes Journées Franco-belges de Pharmacochimie, 19-20/05/11, Liège, volume P19, pp. 44-44
Laurence MOINEAUX, Caroline CHARLIER, Eduard DOLUSIC, Pierre LARRIEU, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Moreno GALLENI, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2011
Indole-pyridinyl-ethanones as novel inhibitors of indoleamine-2,3-dioxygenase (IDO), a promising target for anti-cancer immunotherapy, in Book of Abstracts, 25èmes Journées Franco-belges de Pharmacochimie, 19-20/05/11, Liège, volume P37, pp. 62-62
Eduard DOLUSIC, Pierre LARRIEU, Sébastien BLANC, Laurence MOINEAUX, Delphine COLETTE, Graeme FRASER, Vincent STROOBANT, Luc PILOTTE, Didier COLAUX, Johan WOUTERS, Bernard MASEREEL, Benoît VAN DEN EYNDE, Raphael FRÉDÉRICK
2011
Novel Inhibitors of Indoleamine 2,3-Dioxygenase (IDO), a Target for Anti-Cancer Immunotherapy, in Book of Abstracts, XVIIIème Journée Jeunes Chercheurs, 04/02/11, Paris, France
Eduard DOLUSIC, Sébastien BLANC, Pierre LARRIEU, Laurence MOINEAUX, Delphine COLETTE, Graeme FRASER, Vincent STROOBANT, Luc PILOTTE, Didier COLAU, Johan WOUTERS, Bernard MASEREEL, Benoît VAN DEN EYNDE, Raphael FRÉDÉRICK
2011
AROMATIC THIOSEMICARBAZONES ARE INHIBITORS OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO), AN EMERGING TARGET FOR CANCER TREATMENT, in Book of Abstracts, 4th International Symposium on Advances in Synthetic and Medicinal Chemistry (ASMC 11), St. Petersburg, Russia, August 21-25, 2011, volume P157, pp. 270-270
Eduard DOLUSIC, Sara MODAFFARI, Pierre LARRIEU, Christelle VANCRAEYNEST, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Johan WOUTERS, Bernard MASEREEL, Benoît VAN DEN EYNDE, Raphael FRÉDÉRICK
2011
LECTURE: Indoleamine 2,3-Dioxygenase Inhibitory Activity of Derivatives of Marine Alkaloid Tsitsikammamine A, in Book of Abstracts, 25èmes Journées Franco-belges de Pharmacochimie, 19-20/05/11, Liège, volume OC10, pp. 22-22
Eduard DOLUSIC, Pierre LARRIEU, Delphine COLETTE, Sébastien BLANC, Arnaud RIVES, Graeme FRASER, Johan WOUTERS, Robert KISS, Benoît VAN DEN EYNDE, Bernard MASEREEL, Evelyne DELFOURNE, Raphael FRÉDÉRICK
2011
THIOSEMICARBAZONES AS INHIBITORS OF TRYPTOPHAN 2,3-DIOXYGENASE (TDO), AN EMERGING TARGET FOR CANCER TREATMENT, in Book of Abstracts, Emerging Targets and Treatments: Opportunities and Challenges for Drug Design, Ghent, 25 November 2011, volume P21
Eduard DOLUSIC, Sara MODAFFARI, Pierre LARRIEU, Christelle VANCRAEYNEST, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Benoît VAN DEN EYNDE, Johan WOUTERS, Bernard MASEREEL, Raphael FRÉDÉRICK
2011
Indole-pyridinyl-ethanones as novel inhibitors of indoleamine-2,3- dioxygenase (IDO), a promising target for anti-cancer immunotherapy, in Book of Abstracts, 47èmes RICT, 6-8 juillet 2011, Lyon, France, volume IS08, pp. 136-136
Eduard DOLUSIC, Pierre LARRIEU, Sébastien BLANC, Laurence MOINEAUX, Frédéric SAPUNARIC, Jenny POUYEZ, Delphine COLETTE, Graeme FRASER, Vincent STROOBANT, Luc PILOTTE, Didier COLAU, Jean-Marie FRÈRE, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2011
coauthor on lecture: Reversal of tumoral immune resistance by inhibition of tryptophan 2,3-dioxygenase (TDO): discovery of an orally active TDO inhibitor., in Book of Abstracts, Emerging Targets and Treatments: Opportunities and Challenges for Drug Design, Ghent, 25 November 2011, volume OC01
Eduard DOLUSIC, Pierre LARRIEU, Laurence MOINEAUX, Vincent STROOBANT, Luc PILOTTE, Didier COLAU, Benoît VAN DEN EYNDE, Bernard MASEREEL, Johan WOUTERS, Raphael FRÉDÉRICK
2011
A CONVENIENT FORMATION OF HIGHLY FUNCTIONALIZED 5-BROMO-1,3-THIAZOLES., in Book of Abstracts, 15th Sigma-Aldrich Organic Synthesis Meeting, Spa, Belgium, 1-2 December 2011, pp. 25-25
Eduard DOLUSIC, Sara MODAFFARI, Johan WOUTERS, Bernard MASEREEL, Raphael FRÉDÉRICK
2011
Synthesis, structural, enzymatic and cellular studies of vinyl-1H-indole analogues as potential inhibitors of tryptophan 2,3-dioxygenase (TDO), an attractive target in cancer immunotherapy., in Book of Abstracts, Emerging Targets and Treatments: Opportunities and Challenges for Drug Design, Ghent, 25 November 2011, volume P22
Laurence MOINEAUX, Caroline CHARLIER, Eduard DOLUSIC, Pierre LARRIEU, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Paulette CHARLIER, Sophie LAURENT, Moreno GALLENI, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2011
SYNTHESIS, ACTIVITY, CRYSTAL AND ELECTRONIC PROPERTIES OF ISOMERS OF CHLORO-PYRIDINYLVINYL-1H-INDOLES, in Book of Abstracts, 25èmes Journées Franco-belges de Pharmacochimie, 19-20/05/11, Liège, volume P20, pp. 45-45
Laurence MOINEAUX, Sophie LAURENT, Eduard DOLUSIC, Jérémy RENIERS, Bernadette NORBERG, Jean-Marie FRÈRE, Moreno GALLENI, Benoît VAN DEN EYNDE, Bernard MASEREEL, Raphael FRÉDÉRICK, Johan WOUTERS
2010
Design, synthesis and study of inhibitors of tryptophan 2,3-dioxygenase (TDO), a promising target for cancer therapy, in Abstracts, école doctorale Structure et Fonction des Macromolécules Biologiques, Bioinformatique et Modélisation (SFMBBM), Liège, Belgium, 10 December 2010
Laurence MOINEAUX, Caroline CHARLIER, Eduard DOLUSIC, Pierre LARRIEU, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Moreno GALLENI, Bernard MASEREEL, Benoît VAN DEN EYNDE, Raphael FRÉDÉRICK
2010
Conception, synthèse et étude d'inhibiteurs de la tryptophane 2,3-dioxygénase (TDO), une cible prometteuse pour le traitement du cancer, in Abstracts, Séminaire des jeunes chercheurs Télévie 2011, Brussels, Belgium, 7 December 2010
Laurence MOINEAUX, Caroline CHARLIER, Eduard DOLUSIC, Pierre LARRIEU, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Moreno GALLENI, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2010
Synthesis and Evaluation of DNMT/HDAC Dual Inhibitors: in Abstracts, 24emes journées franco-belges de pharmacochimie Brussels, May 20 & 21, 2010
Irving BOITTIAUX, Julie BRAUN, Eric STERN, Fabian VANDERMEERS, Benoit VAN DRIESSCHE, Jacques POUPAERT, Luc WILLEMS, Carine VAN LINT, Didier LAMBERT, Johan WOUTERS
2010
Conception, Synthèse et Evaluation de Composés à Vocation Epigénétique : Book of Abstract, Séminaire Télévie, 7 décembre 2010
Irving BOITTIAUX, Julie BRAUN, Eric STERN, Fabian VANDERMEERS, Benoit VAN DRIESSCHE, Jacques POUPAERT, Luc WILLEMS, Carine VAN LINT, Didier LAMBERT, Johan WOUTERS
2010
Synthesis, crystal and electronic properties of isomers of chloro-pyridinylvinyl-1H-indoles, in Abstracts, The sixth Belgian Crystallography Symposium (BCS-6), 13 October 2010, Brussels, Belgium
Laurence MOINEAUX, Caroline CHARLIER, Eduard DOLUSIC, Pierre LARRIEU, Luc PILOTTE, Didier COLAU, Vincent STROOBANT, Moreno GALLENI, Bernard MASEREEL, Benoît VAN DEN EYNDE, Johan WOUTERS, Raphael FRÉDÉRICK
2010
Raman optical activity study of the signatures associated to (TG)N and (GG)N conformations of isotactic polypropylene chains using mode localization method, in XXII International Conference on Raman Spectroscopy, collection AIP Conference Proceedings, volume 1267, pp. 100-101
Vincent LIÉGEOIS, Christoph JACOB, Benoît CHAMPAGNE, Markus REIHER
2009
Methods for simulating and interpreting vibrational spectra of molecules, in Computational methods in science and engineering: advances in computational science, collection AIP conference proceedings, volume 1108, pp. 30-42
Benoît CHAMPAGNE, Julien GUTHMULLER, Vincent LIÉGEOIS, Olivier QUINET
2008
Construction d'un outil d'évaluation de la qualité des actions d'accompagnement pédagogique : Synthèse d'échanges et d'analyse de pratiques professionnelles en Communauté française de Belgique., in Actes du 25e Congrès de l'Association Internationale de Pédagogie Universitaire. Monastir. Université de Montpellier, France (2008).
Didier SALMON, Dorothée BAILLET, Marie BOULVAIN, Michel COUPREMANNE, Bernard COBUT, Dominique DUCHATEAU, Anne-Françoise LANOTTE, Pascale DUBOIS, Sabine GOEMAERE, Bernadette NOËL, Mireille HOUART, Pauline SLOSSE
2007
Étude structurale de l'inhibition du facteur XII et de la thrombine, protéases à sérine plasmatiques, in Abstract book of 21èmes Journées Franco-Belges de Pharmacochimie
Catherine MICHAUX, Marie DEL TEDESCO, Severine ROBERT, Lionel POCHET, Johan WOUTERS

Comptes rendus scientifiques

2008
Structural insights into the inhibition mode of the activated coagulation factor XII by coumarins, in Drugs of the Future, volume 33, issue suppl A, pp. 267
Catherine MICHAUX, Severine ROBERT, Marie DEL TEDESCO, Bernard MASEREEL, Jean-Michel DOGNÉ, Lionel POCHET
2008
Towards new leads for selective carbonic anhydrase IX inhibition: synthesis, pharmacologcal evaluation and combined ligand-based and target-based approach., in Chimie Nouvelle, volume 98, pp. 26-26
Anne THIRY, Marie LEDECQ, Jean-Michel DOGNÉ, Claudiu SUPURAN, Johan WOUTERS, Bernard MASEREEL
2007
Structure of Thermus thermophilus type 2 isopentenyl diphosphate isomerase inferred from crystallography and molecular dynamics
Jerome DE RUYCK, Jenny POUYEZ, Steven C. ROTHMAN, C. Dale POULTER

Thèses

2011
Rational design, synthesis, molecular modeling and evaluation of Β-carboline and 5H-indeno[1,2-c]pyridazin-5-one derivatives as potential MAO and IDO inhibitors
Jérémy RENIERS
2011
Structural study of HIV-1 integrase inhibition by quinolones: contribution to the rational design of new inhibitors
Pierre VANDURM
2010
Le rôle des microémulsions dans le transport des médicaments à travers la peau : étude du rétinol et de l'ibuprofène
Caroline DESTREE
2009
Etude de la communication pédagogique à l'université à travers les notes et les acquis des étudiants à l'issue du cours magistral
Mireille HOUART
2008
Développement d'empreintes digitales moléculaires basées sur les points critiques de la densité électronique: application à l'inhibition des cytochromes P450
Julien BURTON
2008
Study of structural effects in molecules and polymers by theoretical simulation and interpretation of NMR spectra
Philippe D'ANTUONO
2008
Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures
Vincent LIÉGEOIS
2008
Etude structurale comparative des Isopentenyl Diphosphate Isomérases de type 1 et 2
Jerome DE RUYCK
2008
Elaboration de méthodes théoriques pour la détermination et la prédiction des couleurs de colorants carbonylés
Julien PREAT
2006
Caractérisation structurale de la 5-lipoxygénase humaine et de son inhibition: support à la conception rationnelle d'inhibiteurs mixtes 5-LOX-COX-2
Caroline CHARLIER
2004
Les complexes métallo-organiques au cuivre (II), une nouvelle famille d'inhibiteurs de la protéase du virus de l'immunodéficience humaine de type 1
Marie LEDECQ
2004
Theoretical determination of linear and nonlinear optical properties of condensed phases: methodology and applications
Maxime GUILLAUME
2004
Développement d'une méthode originale d'algorithme génétique pour l'étude de la compléméntarité entre partenaires macromoléculaires protéine-protéine et protéine-acide nucléique
Andy BECUE
2004
Elaboration d'un modèle de pharmacophore et d'interactions d'inhibiteurs sélectifs de la cyclooxygénase-2: identification et conception de molécules originales
Catherine MICHAUX
2004
Apport de la chimie quantique pour la simulation des spectres d'absorption UV/Visible des catalyseurs de polymérisation des oléfines
Valérie CAVILLOT
2004
Elaboration d'une stratégie originale pour la comparaison de cartes auto-organisatrices issues de propriétés physico-chimiques tridimensionnelles de molécules d'intérêt pharmacologique
Joachim PETIT
2004
Analyse et modélisation de nouveaux inhibiteurs non nucléosidiques de la transcriptase inverse du virus de l'immunodéficience humaine de type 1 (VIH-1)
Sandro BOLAND
2003
Apport de la chimie calculatoire à la modélisation de diagrammes de phases.
Michèle FONTAINE-CASIER
2003
Détermination des propriétés structurales et électroniques d'une série inédite d'imidazolylnitrones: contribution au développement de nouveaux agents antioxydants
Fabrice CAMUS
2003
Développement de critères de classification et d'outils informatiques de recherche et d'analyse de réactions chimiques dans les bases de données réactionnelles
Laurent DURY
2002
Elaboration of quantum chemical procedures for determining mixed derivatives with respect to Cartesian coordinates and oscillating electric fields: application to vibrational spectroscopies and nonlinear optical properties
Olivier QUINET
2002
Investigations structurales du facteur de transcription Hypoxia-Inducible Factor-1 (HIF-1)
Gaetan MICHEL
2001
Elaboration de méthodes de chimie quantique pour l'évaluation des hyperpolarisabilités vibrationnelles: conséquences pour l'optique non linéaire
Benoît CHAMPAGNE
2001
Développement d'un algorithme génétique original pour l'alignement de graphes moléculaires issus de la densité électronique: application à l'étude comparative de composés d'intérêt pharmacologique
Nathalie MEURICE
2000
Elaboration du pharmacophore des antagonistes non peptidiques des récepteurs AT1 de l'angiotensine II
Christine CAUVIN
2000
Rational approach of the reversible inhibition of type A and B MAO: design and synthesis of original 5H-indeno[1,2-c]pyridazin-5-one derivatives
Frédéric OOMS
2000
Modélisation des récepteurs D2 et D3 dopaminergiques et caractérisation de leurs antagonistes de type benzamide: proposition d'un modèle d'interaction ligand-récepteur
Audrey BLOMME
1999
2-Acylaminothiazole cholecystokinin receptor ligands: pharmacophore model for non-peptide agonists of the cholecystokinin-A receptor
Sonja VOORDIJK
1999
Influence de la présence d'alcanes sur le comportement physico-chimique de lipides utilisés en cosmétologie
Nicole ISTASSE
1999
Séparation énantiomérique de médicaments et de dérivés d'acides aminés par chromatographie liquide conventionnelle: Microchromatographie et électrophorèse capillaire à l'aide d'hydroxypropyl-beta-cyclodextrine et de sélecteurs chiraux dérivés de la quinine
Veronique PIETTE
1998
Développement d'un système expert prototype pour l'alkylation de dérivés aromatiques par des zéolithes acides
Hugues PREVOO
1998
Conception de novo d'inhibiteurs non peptidiques de la protéase du virus de l'immunodéficience humaine de type I
Florence LEBON
1998
Etude théorique de systèmes moléculaires et polymères par les méthodes de la chimie quantique et de la dynamique moléculaire
Valérie WATHELET
1998
Fourier space restricted Hartree-Fock method for the electronic structure calculation of stereoregular polymers
Isabelle FLAMANT
1998
Mise au point de méthodes de chimie quantique pour optimiser la géométrie des polymères stéréoréguliers
Denis JACQUEMIN
1997
Influence de l'addition d'émulsifiants alimentaires sur le comportement physico-chimique de triglycérides
Paola ELISABETTINI
1997
Elaboration d'un modèle d'interaction ligand-sites modulateurs omega 1 des récepteurs GABA A: application des techniques de RMN, de modélisation moléculaire et de mutagénèse dirigée
Anne OLIVIER
1997
Etude des contributions vibrationnelles aux réponses optiques linéaires et non linéaires de systèmes polymères stéréoréguliers
Eric PERPÈTE
1996
Etude théorique de la structure et de l'activité catalytique des zéolithes
Pascal GALET
1996
Relations structure-affinité de ligands des sites modulateurs oméga: apport de la cristallographie et du calcul des propriétés électroniques
Begona LOPEZ-ROMERO
1995
Etude de l'interaction Ligand-récepteur neurotensinergique: modèle de pharmacophore d'antagonistes non peptidiques de la neurotensine, modélisation du site de fixation du composé SR48692
Luc QUERE
1995
Caractérisation structurale et électronique d'inhibiteurs réversibles de la monoamine oxydase: modélisation de leur interaction avec l'enzyme
Johan WOUTERS
1994
Modélisation du comportement polymorphique des triglycérides
Christine CULOT
1994
Apport des méthodes physico-chimiques à la recherche d'un modèle de pharmacophore pour les ligands GABAB
Bernard PIRARD
1993
Etude des propriétés structurales et thermiques de triglycérides purs en présence d'émulsifiants: influence de la nature de la chaîne en C18 et application au phénomène de blanchiment
Amelia DESMEDT
1992
Apport des méthodes physico-chimiques à l'étude de l'interaction ligand-récepteur. Applications aux ligands muscariniques M1 et aux inhibiteurs de la monoamine oxydase de type A
Florence MOUREAU
1991
Caractérisation physico-chimique des ligands des sites de fixation de la picrotoxinine et des benzodiazépines, centraux et périphériques: élaboration et comparaison des trois modèles d'interaction
Guy GEORGES
1989
Analyse structurale et électronique de ligands du complexe-récepteur au GABA et aux benzodiazépines
Thierry BOULANGER
1989
Caractéristiques cinétiques de la β-lactamase de Bacillus licheniformis: étude de l'interaction de cet enzyme avec une céphamycine: la céfoxitine
Anne-Marie MISSELYN
1988
Analyse structurale, physicochimique et biochimique de neuroleptiques
Sonia COLLIN
1986
Apport des méthodes physico-chimiques et infographiques à l'étude des relations structure - activité IMAO A d'amino-3 pyridazines et isostères dérivés de la minaprine
Christine VAN DER BREMPT
1984
Etude du polymorphisme et de l'intersolubilité des triglycérides constitutifs des matières grasses végétales
Veronique GIBON
1982
Etudes cinétiques et structurales de céphalosporines oxyminées apparentées à la céfotaxine
Guy LAURENT
1980
Structure et activité des neuroleptiques: approche par des méthodes physico-chimiques et biochimiques
Nicole VAN OPDENBOSCH
1978
Analgésiques narcotiques et enképhalines: analyse structurale et conformationnelle
Christine HUMBLET
1977
Etude de la conformation de pénicillines résistantes à l'action des β-lactamases
Patrick BLANPAIN
1976
Etude du site actif de l'α-chymotripsinne par l'analyse conformationnelle des substrats et inhibiteurs
Andre MICHEL

Mémoires

2012
Etude de l'inhibition de l'ADN (cytosine-5) méthyltransférase bactérienne M.HhaI par un inhibiteur non-nucléosidique, dérivé du RG108.: Mémoire présenté pour l'obtention du grade académique de Master en Sciences Chimiques "Chimie du Vivant et des Nanomatériaux" : Finalité Approfondie.
Grégoire RONDELET
2012
Etude de l'inhibition de la 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) d'E. coli.: Mémoire présenté pour l'obtention du grade académique de Master en Sciences Chimiques "Chimie du Vivant et des Nanomatériaux" : Finalité Approfondie.
Anne-Sylvie CHAPELLE
2012
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.
Noémie MOLLE
2011
Etude structurale et enzymatique de l'indoléamine 2,3-dioxygénase
Céline MEINGUET
2010
Etude structurale et enzymologique de l'α-isopropylmalate synthase de Mycobacterium tuberculosis en vue de l'identification d'inhibiteurs
Julie DELCHAMBRE
2010
Etude de l'inhibition des ADN (cytosine-5) méthyltransférases par le RG108, un inhibiteur non-nucléosidique
Isabelle BOUHY
2010
Renaturation in vitro et cristallisation d'une proteine membranaire en tonneaux beta, l'Omp2a de Brucella melitensis, en vue de sa caracterisation structurale.
Guillaume ROUSSEL
2010
Etude de la complexation de dérivés quinolone par des cations métalliques divalents: contribution à l'étude de mode d'inhibition de l'intégrase du VIH-1
Denis BURTON
2010
Prédiction par des méthodes théoriques de la structure 3D du récepteur opioïde μ pour la conception d'un anesthésiant à effets secondaires limités
Mathieu FOSSÉPRÉ
2008
Etude théorique des critères magnétiques d'aromaticité et application à des composés organiques et boro-azotés
Raphaël CARION
2008
Theoretical study of healthy and damaged DNA fragments in solution using molecular dynamics simulations
Aymeric NAÔMÉ
2008
Cristallisation, obtention et caractérisation de structures cristallines stables du Piracetam et de plusieurs de ses analogues
Anaëlle TILBORG
2007
Etude théorique des propriétés optiques et structurales de fluoroionophores à base de coumarine 343
Agnès JACQUES
2007
Etude structurale de l'isopentényl diphosphate isomérase de type 2 (IDI 2) de Streptococcus pneumoniae en vue d'identifier de nouveaux agents anti-infectieux
Caroline ROSART
2007
Etude de la restriction de rotation d'une molécule guest à l'intérieur de rotaxanes à base de cyclodextrine par dynamique moléculaire
Arnaud PONCIN
2007
Conception d'interrupteurs moléculaires présentant d'importants contrastes optiques non linéaires
Aurélie PLAQUET
2007
Structures et propriétés physico-chimiques de colorants, isomères de l'alizarine
Laurence MOINEAUX
2007
Conception d'inhibiteurs de l'intégrase du VIH-1 dérivés du cycle quinolone
Pierre VANDURM
2007
Etude de l'inhibition du CYP1A2 par des outils de la chémoinformatique
Emeric DANLOY
2007
Calculs ab initio de spectres d'absorption UV/visible de photochromes hémi-indigos et diaryléthènes
Adèle LAURENT
2007
Etude expérimentale de l'uridine diphosphate-galactopyranose mutase et de deux mutants ponctuels
Sophie LAURENT
2007
Etude structurale du mode d'inhibition du facteur XII, impliqué dans la cascade de la coagulation, par des dérivés coumariniques
Marie DEL TEDESCO
2007
Etude de la formation de tubules organiques non-covalents par des méthodes de la chimie théorique
Nicolas STAELENS