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See detailAPPLICATION OF AN INNOVATIVE DESIGN SPACE OPTIMIZATION STRATEGY TO THE DEVELOPMENT OF LC METHODS TO COMBAT POTENTIALLY COUNTERFEIT NONSTEROIDAL ANTIINFLAMMATORY DRUGS
Mbinze Kindenge, Jérémie ULg; Lebrun, Pierre ULg; Debrus, Benjamin ULg et al

in Journal of Chromatography. A (2012), 1263

In the context of the battle against counterfeit medicines, an innovative methodology has been used to develop rapid and specific high performance liquid chromatographic methods to detect and determine 18 ... [more ▼]

In the context of the battle against counterfeit medicines, an innovative methodology has been used to develop rapid and specific high performance liquid chromatographic methods to detect and determine 18 non-steroidal anti-inflammatory drugs, 5 pharmaceutical conservatives, paracetamol, chlorzoxazone, caffeine and salicylic acid. These molecules are commonly encountered alone or in combination on the market. Regrettably, a significant proportion of these consumed medicines are counterfeit or substandard, with a strong negative impact in countries of Central Africa. In this context, an innovative design space optimization strategy was successfully applied to the development of LC screening methods allowing the detection of substandard or counterfeit medicines. Using the results of a unique experimental design, the design spaces of 5 potentially relevant HPLC methods have been developed, and transferred to an ultra high performance liquid chromatographic system to evaluate the robustness of the predicted DS while providing rapid methods of analysis. Moreover, one of the methods has been fully validated using the accuracy profile as decision tool, and was then used for the quantitative determination of three active ingredients and one impurity in a common and widely used pharmaceutical formulation. The method was applied to 5 pharmaceuticals sold in the Democratic Republic of Congo. None of these pharmaceuticals was found compliant to the European Medicines Agency specifications [less ▲]

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See detailNeutralising properties of peptides derived from CXCR4 extracellular loops towards CXCL12 binding towards both CXCR4 and CXCR7
Szpakowska, Martyna ULg; Deroo, Sabrina; Schmit, Jean-Claude et al

Poster (2012, September 12)

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See detailL'Étap'. Une innovation locale face au décrochage scolaire
Dethier, Baptiste ULg

Scientific conference (2012, September 12)

Cette contribution présente les résultats d’une étude de cas exploratoire réalisée dans une école secondaire ayant créé trois dispositifs différents pour lutter contre des problèmes concrets tels que le ... [more ▼]

Cette contribution présente les résultats d’une étude de cas exploratoire réalisée dans une école secondaire ayant créé trois dispositifs différents pour lutter contre des problèmes concrets tels que le décrochage scolaire, l’absentéisme ou encore l'indiscipline, en tentant de trouver une alternative à la sanction et à l’exclusion. Il s’agira de décrire ces trois solutions concrètes, dont le dispositif d'accrochage scolaire interne "’Étap" est la partie la plus visible. À partir d’une sociologie de l’action organisée, nous rendrons compte des acteurs impliqués dans ces projets, des pratiques et des interactions à travers lesquelles ils les font fonctionner, et de l’organisation d’une action collective produite par des membres de l’établissement, car nous verrons que ces trois dispositifs sont intimement liés. [less ▲]

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See detailModeling frictional contact conditions with the penalty method in the extended finite element framework
Biotteau, Ewen ULg; Ponthot, Jean-Philippe ULg

Scientific conference (2012, September 12)

This paper introduces an application of the eXtended Finite Element Method (XFEM) to model metal forming processes. The X-FEM is used to account for material interfaces and reduce the meshing constraints ... [more ▼]

This paper introduces an application of the eXtended Finite Element Method (XFEM) to model metal forming processes. The X-FEM is used to account for material interfaces and reduce the meshing constraints due to the shape of the tools and the evolving configuration of the structures. Large deformations and non-linear behaviors are also accounted for, but this contribution focuses in the modeling of frictional conditions on the interface. In X-FEM simulations, the constraint of impenetrability is usually imposed using Lagrange multiplier methods. For such strategies, stabilisation algorithms are needed to prevent the apparition of instabilities due to the introduction of dual unknowns. The strategy presented here proposes to manage the contact using the penalty approach. As it requires no additional variables, it is not submitted to the same kind of instabilities. The contact problem is modeled using integration sub-elements, defined on the boundary of the structure, on which the contact constraints have to be enforced. [less ▲]

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See detailMechanistic investigation and selectivity of the grafting onto C60 of macroradicals prepared by cobalt-mediated radical polymerization
Hurtgen, Marie ULg; Debuigne, Antoine ULg; Gigmes, Didier et al

in Polymer (2012), 53(20), 4353-4358

The grafting mechanism of poly(vinyl acetate) macroradicals prepared by cobalt-mediated radical polymerization onto C60 is investigated. The experimental conditions directly impact the nature and ... [more ▼]

The grafting mechanism of poly(vinyl acetate) macroradicals prepared by cobalt-mediated radical polymerization onto C60 is investigated. The experimental conditions directly impact the nature and stability of the PVAc/C60 adducts. In the presence of residual initiating radicals that can compete with PVAc! macroradicals for addition onto C60, mixtures of PVAc/C60 adducts having between one and eight polymer chains per C60 are formed. PVAc/C60 adducts prepared with low [PVAc]:[C60] ratios may contain weak C60-C60 bonds that further dissociate and account for the instability of the products. The formation of such dimers can be lessened by increasing the temperature from 30 !C to 100 !C. The temperature increase also allows a complete dissociation of the PVAc-Co dormant species into PVAc! macroradicals and an almost quantitative grafting of eight PVAc chains onto C60, leading to well-de!ned C60(PVAc)8 octa-adducts. These results might shed new light on the grafting onto C60 of macroradicals prepared by other CRP techniques. [less ▲]

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See detailMyelin-Derived Lipids Modulate Macrophage Activity by Liver X Receptor Activation
Bogie, Jeroen F. J.; Timmermans, Silke; Huynh-Thu, Vân Anh ULg et al

in PLoS ONE (2012), 7(9), 44998

Multiple sclerosis is a chronic, inflammatory, demyelinating disease of the central nervous system in which macrophages and microglia play a central role. Foamy macrophages and microglia, containing ... [more ▼]

Multiple sclerosis is a chronic, inflammatory, demyelinating disease of the central nervous system in which macrophages and microglia play a central role. Foamy macrophages and microglia, containing degenerated myelin, are abundantly found in active multiple sclerosis lesions. Recent studies have described an altered macrophage phenotype after myelin internalization. However, it is unclear by which mechanisms myelin affects the phenotype of macrophages and how this phenotype can influence lesion progression. Here we demonstrate, by using genome wide gene expression analysis, that myelin-phagocytosing macrophages have an enhanced expression of genes involved in migration, phagocytosis and inflammation. Interestingly, myelin internalization also induced the expression of genes involved in liver-X-receptor signaling and cholesterol efflux. In vitro validation shows that myelin-phagocytosing macrophages indeed have an increased capacity to dispose intracellular cholesterol. In addition, myelin suppresses the secretion of the pro-inflammatory mediator IL-6 by macrophages, which was mediated by activation of liver-X-receptor b. Our data show that myelin modulates the phenotype of macrophages by nuclear receptor activation, which may subsequently affect lesion progression in demyelinating diseases such as multiple sclerosis. [less ▲]

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See detailHigh inorganic triphosphatase activities in bacteria and mammalian cells: Identification of the enzymes involved.
Kohn, Grégory ULg; Delvaux, David ULg; Lakaye, Bernard ULg et al

in PLoS ONE (2012), 7(9), 43879

Background: We recently characterized a specific inorganic triphosphatase (PPPase) from Nitrosomonas europaea. This enzyme belongs to the CYTH superfamily of proteins. Many bacterial members of this ... [more ▼]

Background: We recently characterized a specific inorganic triphosphatase (PPPase) from Nitrosomonas europaea. This enzyme belongs to the CYTH superfamily of proteins. Many bacterial members of this family are annotated as predicted adenylate cyclases, because one of the founding members is CyaB adenylate cyclase from A. hydrophila. The aim of the present study is to determine whether other members of the CYTH protein family also have a PPPase activity, if there are PPPase activities in animal tissues and what enzymes are responsible for these activities. Methodology/Principal Findings: Recombinant enzymes were expressed and purified as GST- or His-tagged fusion proteins and the enzyme activities were determined by measuring the release of inorganic phosphate. We show that the hitherto uncharacterized E. coli CYTH protein ygiF is a specific PPPase, but it contributes only marginally to the total PPPase activity in this organism, where the main enzyme responsible for hydrolysis of inorganic triphosphate (PPPi) is inorganic pyrophosphatase. We further show that CyaB hydrolyzes PPPi but this activity is low compared to its adenylate cyclase activity. Finally we demonstrate a high PPPase activity in mammalian and quail tissue, particularly in the brain. We show that this activity is mainly due to Prune, an exopolyphosphatase overexpressed in metastatic tumors where it promotes cell motility. Conclusions and General Significance: We show for the first time that PPPase activities are widespread in bacteria and animals. We identified the enzymes responsible for these activities but we were unable to detect significant amounts of PPPi in E. coli or brain extracts using ion chromatography and capillary electrophoresis. The role of these enzymes may be to hydrolyze PPPi, which could be cytotoxic because of its high affinity for Ca2+, thereby interfering with Ca2+ signaling. [less ▲]

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See detailLocal climatological modeling of ionospheric irregularities detected by GPS in mid-latitude region
Wautelet, Gilles ULg; Warnant, René ULg

in Journal of Atmospheric & Solar-Terrestrial Physics (2012), 89

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See detailReplacing explicit water and lipids by implicit representation in molecular dynamics simulations
Steinhauer, Sven ULg; Crowet, Jean-Marc ULg; Lins, Laurence ULg et al

Poster (2012, September 11)

Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps in explaining results from wet lab experiments or in getting further insight into details, which are ... [more ▼]

Molecular dynamics (MD) is an appropriate method for investigation of biomolecular systems and helps in explaining results from wet lab experiments or in getting further insight into details, which are not accessible by experimental methods(Lindahl, 2008). By now, many biologically relevant processes for drug design, toxicological studies and other fields of application, can not be performed by atomistic MD simulations (Lindahl, 2008). <br />In MD, the necessary time effort for carrying out a simulation is considerable and depends mainly on (1) the complexity of the simulated system (2) the simulated time scale (3) the simulation method (4) the efficiency of used hardware and software algorithms. Carried out MD simulations nowadays may still take weeks of calculation on high end computers. <br /> <br />In practice, biologically relevant processes, as e.g. protein folding, take usually place above the time scale of milli seconds. They can take up to the order of some thousands of seconds (in case of the folding of membrane proteins). Molecular dynamics computer simulations have reached the scale of micro seconds for simulations of systems where each atom was described and simulated over time.(Lindahl, 2008) <br /> <br />Nevertheless, MD has risen to an important promoter methodology for many different fields of application. By replacing bunches of atoms by artificial particles, complexity of the systems can be reduced. This method is called the coarse grain method (CG). Biggin and Bond (2008) found an acceleration of their simulation processes for self assembling membrane / protein systems in water by factor 100. They estimated one to two days of calculation for a simulated time scale of 0.1 to 0.2 micro seconds for their systems. <br /> <br />Implicit force fields like "IMPALA", aim to describe water and/or membrane molecules in simulations by a couple of simple and partially precalculable equations. “IMPALA” is a force field initially developed by our laboratory. Using this method, thousands of water and lipid molecules can be replaced, leading to a reduced complexity of the system to be simulated. <br />"IMPALA"(Ducarme et al., 1998) based on the assumption of rigid peptides and aimed to find the insertion characteristics of such in membranes. Elimination of the necessity for simulating the aqueous and lipid phase atom by atom in the software package "Gromacs"(Berendsen et al., 1995) will permit both: a gain of speed, as it was already the case for the introduction of the coarse grain method, and a gain of precision by turning rigid molecules flexible through "Gromacs". Our current work is the integration of the "IMPALA" implicit force field into "Gromacs". <br /> <br />Biggin, P.C. & Bond, P.J. Molecular dynamics simulations of membrane proteins. Methods Mol. Biol. 443, 147-60(2008). <br />Berendsen, et al. (1995) Comp. Phys. Comm. 91: 43-56. <br />Ducarme, P., Rahman, M. & Brasseur, R. IMPALA: a simple restraint field to simulate the biological membrane in molecular structure studies. Proteins 30, 357-71(1998). <br />Lindahl, E.R. (2008). Molecular dynamics simulations. Methods Mol. Biol. 443, 3-23. [less ▲]

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See detailSome properties of abelian return words (long abstract)
Rigo, Michel ULg; Salimov, Pavel ULg; Vandomme, Elise ULg

Conference (2012, September 11)

We investigate some properties of abelian return words as recently introduced by Puzynina and Zamboni. In particular, we obtain a characterization of Sturmian words with non-null intercept in terms of the ... [more ▼]

We investigate some properties of abelian return words as recently introduced by Puzynina and Zamboni. In particular, we obtain a characterization of Sturmian words with non-null intercept in terms of the finiteness of the set of abelian return words to all prefixes. We describe this set of abelian returns for the Fibonacci word but also for the 2-automatic Thue–Morse word. We also investigate the relationship existing between abelian complexity and finiteness of the set of abelian returns to all prefixes. We end this paper by considering the notion of abelian derived sequence. It turns out that, for the Thue–Morse word, the set of abelian derived sequences is infinite. [less ▲]

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See detailModernism's Musical Dilemmas
Delville, Michel ULg

Scientific conference (2012, September 11)

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See detailOn the concrete complexity of the successor function
Berthé, Valérie; Frougny, Christiane; Rigo, Michel ULg et al

Conference (2012, September 11)

We consider two kinds of questions about the successor function. The first one is concerned with the estimation of the length of the carry propagation when applying the successor map on the first n ... [more ▼]

We consider two kinds of questions about the successor function. The first one is concerned with the estimation of the length of the carry propagation when applying the successor map on the first n integers (or more generally on the first n elements in a given language). This leads to the notion of amortized (or average) carry propagation when applying the successor function. The second question is a computational issue: estimating the number of operations (in classical terms of Turing machines complexity) required to compute the representations of the first n integers from the first one by applying n times the successor function. This leads to the notion of (amortized) complexity, i.e., the average amount of computations required to obtain the successor of an element. [less ▲]

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See detailEnfance, culture, morale. Autour de Sartre lecteur et relecteur d’Alain
Cormann, Grégory ULg

Conference (2012, September 11)

Detailed reference viewed: 9 (1 ULg)
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See detailThermally induced coupling of poly(thiophene)-based block copolymers prepared by Grignard metathesis polymerization: a straightforward route toward highly regioregular multiblock conjugated copolymers
Ouhib, Farid ULg; Desbief, Simon; Lazzaroni, Roberto et al

in Macromolecules (2012), 45(17), 6796-6806

We report on a convenient and simple process to prepare highly regioregular poly(thiophene)-based multiblock copolymers by a novel thermally induced coupling reaction. Diblock copolymers of 3 ... [more ▼]

We report on a convenient and simple process to prepare highly regioregular poly(thiophene)-based multiblock copolymers by a novel thermally induced coupling reaction. Diblock copolymers of 3-hexylthiophene (3HT) and 2,5-dibromo-3-(2-(2-tetrahydropyranyl-2-oxy)ethyl)thiophene (THPET) end-capped by a nickel complex (Br-P3HT-b-PTHPET-Ni(dppp)Br) are first prepared using Ni(dppp)Cl2 as catalyst at 30 °C by Grignard metathesis polymerization (GRIM process). The coupling of these α-bromo, ω-Ni(dppp)Br telechelic diblock copolymers then occurs by heating the solution of the copolymer at 80 °C for a few hours without adding any additional reagent. Reactions are complete in only 10 min when heating the copolymer at 120 °C using microwaves. The deprotection of the alcohol groups of PTHPET blocks allows further modifications such as the incorporation of acrylates by esterification. AFM analysis on thin films shows the influence of the nature of side chains (protected alcohol or acrylate), the molecular weight, and the architecture (diblock or multiblock) of the copolymer on the supramolecular organization of the polythiophene chains. [less ▲]

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See detailA severe drop in Eurasian ichthyosaur diversity prior to their late Cenomanian extinction: local or global signal?
Fischer, Valentin ULg

Conference (2012, September 11)

During the last decade, our knowledge of the taxonomic diversity of the Early Cretaceous ichthyosaurs (Mesozoic marine reptiles) has increased significantly, with the recognition of new species, genera ... [more ▼]

During the last decade, our knowledge of the taxonomic diversity of the Early Cretaceous ichthyosaurs (Mesozoic marine reptiles) has increased significantly, with the recognition of new species, genera, and subfamilies from Canada, Europe, and Russia. New data from England, France, and western Russia suggest ichthyosaurs remained diverse and abundant in western Eurasian marine ecosystems up to the late Albian–early Cenomanian, with the co-occurrence of three to four taxa occupying two to three distinct ecological niches in each formation considered (Cambridge Greensand Member, England; Marnes Bleues Formation, France; Stoïlensky quarry, Russia). However, the overlying formations (middle–late Cenomanian), consisting of chalk or glauconiferous sands, have yielded a very depauperate ichthyosaur fauna. These ichthyosaur assemblages are monospecific and comprise medium to large-sized, presumably opportunistic predators belonging the genus Platypterygius. This suggests a severe drop in ichthyosaur diversity some 5 millions years before their final extinction, which presumably occurred at or near the Cenomanian–Turonian boundary. However, it is difficult to know if this pattern is biased or genuine: the diversity drop may very well be an effect of preservational/ecological biases as well as a genuine extinction linked to the profound environmental changes occurring during the Cenomanian. The presence of similar impoverished assemblages in Cenomanian sediments worldwide favours the latter hypothesis, but the question remains open for now. [less ▲]

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See detailMesozoic marine reptile palaeobiogeography in response to drifting plates
Bardet, Nathalie; Fischer, Valentin ULg; Houssaye, Alexandra et al

Conference (2012, September 11)

Mesosaurus Broom, 1913, from the Early Permian, is the first aquatic reptile known in the fossil record. Its co-occurrence in both South Africa (South Africa) and South America (Brazil, Uruguay) made it ... [more ▼]

Mesosaurus Broom, 1913, from the Early Permian, is the first aquatic reptile known in the fossil record. Its co-occurrence in both South Africa (South Africa) and South America (Brazil, Uruguay) made it one of the key-fossils - with the pteridospermatophyta plant Glossopteris - used by the German meteorologist / geophysician Alfred Wegener to support his theory of the Continental Drift (Kontinentalverschiebung), first published in 1912. But Mesosaurus was only the “tip of the iceberg” as, during the Mesozoic, various clades of reptiles massively invaded the aquatic, and more especially, the marine realm. They were highly diversified both systematically and ecologically, and some of them were large top-predators of the marine ecosystems. The main groups were, in order of appearance in the fossil record, Ichthyosauria (earliest Triassic – early Late Cretaceous), Sauropterygia (nothosaurs, pachypleurosaurs, placodonts, plesiosaurs; Early Triassic – latest Cretaceous), Thalattosauria (Middle-Late Triassic), Pleurosauria (Early Jurassic–Early Cretaceous), as well as, among others, several lineages of Chelonians (e.g. chelonioids, bothremydids, “thalassemyds”), Crocodyliformes (thalattosuchians, dyrosaurids, pholidosaurids, gavialoids) and Squamates (mosasauroids, “dolichosaurs”, marine snakes). During the Mesozoic, the palaeobiogeographical distributions and the dispersion events of these marine reptiles closely followed the break-off of the Pangea induced by plate tectonic movements. Although marine reptiles can help in determining the possible date of opening of marine corridors, the information they provide are less precise than that delivered by terrestrial faunas, as the marine realm is a more open system and various migration ways are always possible. Generally, the Triassic taxa were animals with a restricted palaeobiogeographical distribution living near the coastlines of the Pangea. From the end of the Triassic and during the Jurassic, the break-off of the Pangea resulted in the formation of large marine corridors, allowing open-sea marine reptiles such as ichthyosaurs, plesiosaurs and crocodyliformes to spread out over large distances. As an example, similar marine reptile faunas are known from the Jurassic of Europe and southern South America, as a result of dispersion events via the Hispanic Corridor that connected the Tethys / North Atlantic and Pacific realms at this time. During the Cretaceous, and notably with the expansion of the Atlantic Ocean, most of these reptiles were cosmopolite and open-sea forms (plesiosaurs, mosasaurid squamates, chelonioid turtles). However, even if large faunal interchanges were possible, some provinces such as the Northern and Southern margins of the Tethys were characterized by a peculiar faunal identity, notably concerning mosasaurids, despite the apparent absence of barriers. So, if Continental Drift enabled circulation and faunal interchanges, other parameters such as ecological constraints probably also played a role in the distribution of these marine reptile faunas. [less ▲]

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