Teses / dissertações sobre o tema "Analyse des interactions non covalentes"
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Ohara, Keiichiro. "Interactions non covalentes de dérivés guanidylés avec l'ADN : synthèse, évaluation biologique et analyse par spectrométrie de masse MALDI-TOF". Montpellier 2, 2008. http://www.theses.fr/2008MON20154.
Texto completo da fonteWieduwilt, Erna K. "Quantum mechanics-based methods for the refinement of crystal structures and the analysis of non-covalent interactions". Electronic Thesis or Diss., Université de Lorraine, 2021. http://www.theses.fr/2021LORR0167.
Texto completo da fonteIn the work presented in this thesis, extremely localized molecular orbitals (ELMOs) were used as electronic LEGO building blocks to accomplish mainly two goals: (i) obtaining more accurate X-ray crystal structures for small and large systems, and (ii) analyzing non-covalent interactions in biomolecules. In fact, ELMOs are molecular orbitals that are strictly localized on small molecular fragments. Due to this strict localization, they may be computed on small molecules, stored in databases and then transferred to larger systems to reconstruct their wavefunctions and electron densities. To this end, we exploited the ELMO libraries, which contain the ELMOs for all the elementary fragments (atoms, bonds and functional groups) of the twenty natural amino acids. In situations where a higher accuracy was needed, we used the QM/ELMO embedding technique, in which the crucial part of the system under exam is treated at a higher quantum mechanical level, while the rest is described using frozen ELMOs. Concerning the first of the goals mentioned above, it is important to note that standard crystallographic refinements are based on the so-called independent atom model (IAM), which approximates the electron density as a sum of spherically averaged atomic densities. However, the element-hydrogen bond lengths resulting from IAM refinements are systematically too short. A method that solves this problem is the Hirshfeld atom refinement (HAR), a technique based on directly computing the electron density for the molecule under exam using quantum mechanical calculations. For small molecules, HAR has been proven to give element-hydrogen bond lengths that are in very good agreement with neutron reference values. However, for large systems, the applicability of the traditional HAR method is limited because the underlying fully QM calculations become computationally too expensive. Therefore, in the work presented in this thesis, the ELMO libraries and the QM/ELMO techniques have been coupled with the HAR method to refine large systems and also to obtain more accurate structures of small molecules. Furthermore, the necessity of using post-HF methods for HAR has been also evaluated. Concerning the second goal addressed in this dissertation, a similar problem as the one met in X-ray crystallography also arises in the analysis of non-covalent interactions. In fact, also the non-covalent interaction (NCI) and independent gradient model (IGM) techniques, which are commonly applied in analyses of non-covalent interactions, crucially depend on the computation of the electron density. Therefore, to analyze non-covalent interactions in large systems, both techniques had to resort to promolecular electron densities, which are the same densities used in the IAM. However, also in the cases of NCI and IGM analyses, these densities provide biased results. To overcome this drawback, we have coupled both methods with the ELMO libraries, giving rise to the NCI-ELMO and IGM-ELMO techniques, which were then applied to identify, classify and approximately quantify non-covalent interactions in polypeptides and proteins
Imani, Zeynab. "Le rôle d’interactions N-H···S proximales dans des peptides". Thesis, université Paris-Saclay, 2021. http://www.theses.fr/2021UPASF015.
Texto completo da fonteNon-covalent interactions play a key role in chemical biology phenomena such as the stabilization of protein tertiary and quaternary structure or protein-protein and protein-substrate recognition. Among these interactions, the classical amide-type NH···O=C hydrogen bond has been thoroughly studied. The study of other types of non-covalent interactions implicating peptide backbone NH groups is much rarer. This work focused on the impact of NH···S hydrogen bonding on the conformational preferences of thioether amino acid residues and their short oligomers. A panel of capped derivatives of the following non-canonical sulfur-containing amino acids was prepared: Cys(Me) (acyclic), Attc (thietane), Atlc (thiolane), Atc (thiane). These derivatives were characterized computationally, by IR/UV double resonance laser spectroscopy in the gas phase, by IR and NMR spectroscopy in solution, and in the solid state. We demonstrated the concomitant existence of inter-residue C6ˠ NH···S hydrogen bonds and C5 NH···O=C interactions in each of these four compounds. This combined stabilizing feature was also prevalent in Attc oligomers. A different intra-residue C5ˠ NH···S hydrogen bond was characterized in short oligomers of Atlc and Atc, in some cases associated with a ˠ-turn NH···O=C interaction. The significance of NH···S bonding in the combined C5-C6ˠ structural feature of Attc was evaluated by comparison with capped derivatives of other four-membered ring amino acids: Ac4c (cyclobutane), Aatc(Me) (azetidine), Aotc (oxetane). The C5–C6ˠ feature was present in the three heterocyclic residues: comparison of their IR spectra in gas phase and in solution, aided by theoretical calculations, allowed us to identify an increasing strength of NH···X hydrogen bonding from X=O to X=S to X=N
Yahia-Ouahmed, Meziane. "Caractérisation topologique d'interactions non-covalentes inter- et intramoléculaires". Thesis, Normandie, 2017. http://www.theses.fr/2017NORMR091/document.
Texto completo da fonteThis work aims to theoretically investigate and characterize non-covalent interactions by means of Quantum Chemical Topology (QCT) methods, which are quantum chemistry interpretative tools. Several interactions were studied from the point of view of the electron density (DFT calculations), including intramolecular interactions between halogen atoms as well as inter- and intramolecular halogen bonds. The QTAIM topological analysis complemented by the Interacting Quantum Atoms (IQA) energy decomposition revealed the physical nature of those interactions, i. e. the part of electrostatics and the part of exchange (covalency). It has been shown that exchange plays a significant role in stabilizing such interactions and enables rationalizing the different topologies observed in terms of competition between primary and secondary exchange channels. Also, the formation and breaking of a hydrogen bond during proton transfer reactions has been analyzed by utilizing an atomic decomposition of global quantities (from Conceptual DFT), the new decompositionscheme being based on the QTAIM partition and the IQA energy decomposition. This approach allows following the contribution of every atom to the reactivity of the whole system along a reaction path, introducing a new way of characterizing energy barriers and transition
Riffet, Vanessa. "Interactions non-covalentes et propriétés physico-chimiques de petits systèmes biologiques : approches théoriques". Palaiseau, Ecole polytechnique, 2014. https://tel.archives-ouvertes.fr/tel-01084858/document.
Texto completo da fonteThe three-dimensional structure and physico-chemical properties of biomolecules such as peptides are not only governed by their elementary composition but also various non-covalent intra-and inter-molecular interactions. The characterization, measurement and effects of these interactions are currently at the center of many researches at the interface between biology and physical chemistry. In this context, the aim of our thesis is a better understanding of these interactions in biomolecules and aggregates using the tools of quantum chemistry and molecular modeling. In this regard, due to the complexity and size of the real biological systems, chemical models have been developed. These have allowed us to study and understand the nature and effects of these interactions taken "individually" on the geometric and electronic structure of molecular systems such as small peptides and aggregates of glycine betaine. The role of non-covalent interactions on the reactivity of various physico-chemical conditions (electronic reduction, gas phase, microsolvation) is also one of the several approaches of our work. Among the systems examined, many of them included at least one ammonium, guanidinium or imidazolium charged groups, which are founded in the side chains of the amino acids lysine, arginine and histidine. We have shown that the chemical environment of these electronic charges greatly influences the structure and reactivity of the molecules that contain these groups. Eventually, we both performed a calibration of modeling methods for the study of the electronic properties of radical peptides and developed new protocols for the potential energy surface exploration starting from the AMOEBA polarizable force field, in order to optimize the conformational searches exhaustivity for flexible biological systems
Hardouin, Julie. "Etude de glutathiones S-transférases par spectrométrie de masse : séquences et interactions non covalentes". Rouen, 2003. http://www.theses.fr/2003ROUES031.
Texto completo da fonteMass spectrometry coupled with the ionizations MALDI or ESI is the analytical technique in proteomic and for the study of non-covalent complexes. The goal of this work is to characterize the primary and quaternary structures of glutathiones S-transferases (GST) with mass spectrometry. Their interactions with toxins is studied to explain the detoxication processes. First, the sequences of porcine GST and post-translational modifications were determined by MALDI-TOF-MS and LC-ESI-IT/MS. Secondly, the non-covalent complexes of porcine and human GST were studied by ESI on a magnetic analyzer. The non-covalent interactions between the dimeric enzyme, the glutathion (GSH) and a cyclodepsipeptide (DTXE) were analyzed. The observation of these species needed the optimization of the sample preparation and the source parameters. This study showed the high efficiency of mass spectrometry to perform screenings of ligands, substrates and inhibitors of proteins. This approach opens up for the future studies of drugs and their metabolites linked with enzymes. The proteome has a direct link with the metabolome
Chamoun, Jean. "Contribution du couplage CE-ICP/MS dans l'étude des interactions métals-protéine non-covalentes". Université Louis Pasteur (Strasbourg) (1971-2008), 2005. http://www.theses.fr/2005STR13090.
Texto completo da fonteThe screening of metal/protein interactions using CE coupled to ICP/MS was investigated. The development of this new analytical tool requires, besides the hyphenation of the two techniques, both an efficient separation of the proteins and a sensitive detection of metals. The optimization of the electrophoretic separation of a protein-test mixture led to the use of a borate buffer, pH 9. 2, which both minimizes adsorption and allows the separation of all proteins’ mixture with a good migration times reproducibility. The hyphenation between capillary electrophoresis and ICP/MS was performed using a sheath flow interface. The optimization of parameters, such as coolant, auxiliary and nebulizer gases, composition and flowrate of the sheath flow solution and position of the capillary in the nebulizer was carried out in order to obtain the best detection sensitivity and separation efficiency. However, this type of interface involves important samples dilutions, which led us to develop an on-line preconcentration technique in order to improve the detection limits. The detection limits calculated for the copper and zinc contained in the carbonic anhydrase, the less efficiently concentrated protein, showed an improvement of the detection limits in CE-ICP/MS of 6 times for copper and 5 times for zinc. CE-ICP/MS was then used in the study of the interactions of three transition metals (Cd, Co and Ni) with a mixture of proteins made of metalloproteins and major blood serum proteins. These studies revealed a similar behavior of cobalt and nickel, completely different from that of cadmium. In the case of the metalloproteins, hyphenated CE-ICP/MS allowed to identify the probable nature of the interaction sites. Moreover, this method allowed studies on the relative affinity of various metals with a mixture of proteins. The dissociative aspect of the separation was also exploited in order to obtain kinetic data which allowed the access to the dissociation constants of the complexes and in certain cases, highlighted the presence of multiple interaction sites. Finally, the technique was applied to so-called “hard cations”: lanthanides and uranyl ion (UO22+). The first results showed a massive adsorption of these cations on the capillaries surface. Nevertheless, the studies, carried out on a mixture of six proteins, previously identified as uranium-targets, showed that four of them interact with the uranium, among which albumin and transferrin
Bayach, Imene. "Non-covalent interactions in natural products". Thesis, Limoges, 2014. http://www.theses.fr/2014LIMO0050/document.
Texto completo da fonteNatural polyphenols form non-covalent complexes in which π-stacking and H-bonding play a key stabilizing role. The dispersion-corrected DFT calculations have paved the way towards reliable description of aggregation processes of natural products. In this work, these methods are applied at i) understanding of stereo- and regio-selective oligostilbenoids biosynthesis; ii) predicting natural antioxidant aggregation within lipid bilayer membrane, which may allow rationalizing the synergism of vitamin E, vitamin C and polyphenols in their antioxidant action; and iii) modulating optical properties of chalcone derivatives
Watrelot, Aude. "Interactions non-covalentes entre les polyphénols et les pectines : Etude sur un substrat modèle : la pomme". Thesis, Avignon, 2013. http://www.theses.fr/2013AVIG0656/document.
Texto completo da fonteThermodynamical parameters and kinetics of interactions between polyphenols (procyanidins and anthocyanins) and pectic fractions were defined by physico-chemical methods in solution and with a solid support. Experiments confronted major anthocyanins presents in blackcurrant or B-type procyanidins from apple with various degrees of polymerization to pectic fractions from apple pectins presenting different degree of methylation and different neutral sugar side chains.Interactions between anthocyanins and pectins are influenced by the glycosyl substituent and the number of hydroxyl groups in the B-ring of anthocyanins, and by the composition of pectins. The affinity constant of procyanidins – pectins interaction in solution are the highest when both the procyanidins degree of polymerization and the pectins degree of methylation are the highest. Moreover, the ramification state of pectins limits their association with procyanidins. Those interactions are due to hydrogen bonds and hydrophobic interactions.After chemical modifications of procyanidins and immobilization on a solid support, the resonance units obtained by surface plasmon resonance between (-)-epicatechin or dimer B2 and apple pectins are similar to those obtained with the prolin-rich protein IB5 and lower than with bovine serum albumin
Didier, Dorian. "Recyclage de complexes bis(oxazolines)- cuivre chiraux pour la catalyse asymétrique : hétérogénéisation par interactions non-covalentes". Phd thesis, Université Paris Sud - Paris XI, 2011. http://tel.archives-ouvertes.fr/tel-00856579.
Texto completo da fonteNasrallah, Houssein. "Immobilisation de complexes à base de ruthénium par des interactions non-covalentes pour le recyclage en métathèse des oléfines". Thesis, Université Paris-Saclay (ComUE), 2015. http://www.theses.fr/2015SACLS005.
Texto completo da fonteRuthenium complexes immobilization by non-covalent interactions for the recycling in olefin metathesisAbstractThe aim of this thesis is the development of new ruthenium complexes immobilization strategies onto insoluble supports by non-covalent interactions, for their easy recycling in olefin metathesis reactions.First, a bibliographic part is devoted to the development of the olefin metathesis from the discovery until now. Then, three different approaches of metathesis catalysts immobilization are described in order to achieve efficient recycling, considering the important challenges associated to this reaction. Firstly, an immobilization procedure of catalysts by formation of reversible charge transfer complexes (CTC) is described between the appropriated tagged catalyst and the support. Based on the results obtained in these conditions, a more economical approach involved the immobilization of a commercially available catalyst by formation of hydrogen bonds with the silanol sites present in silica. Finally, another type of support namely a structured carbon based support (rGO), was used for the pyrene tagged ruthenium complexes immobilization via formation of non-covalent π- π interactions (π-stacking).The catalytic performances of these solid materials were firstly evaluated in the benchmark reaction of olefin metathesis (RCM of DEDAM). Then, other olefin metathesis reactions were applied to extend the application of these materials (enyne, CM, self-metathesis of methyl oleate).The development of these approaches has also been accompanied by mechanistic studies, based on the boomerang effect, already known for these reactions.This work was performed as part of the ANR project CD2I CFLOW-OM, in collaboration with academic (ENSC-Rennes, LGPC Lyon, CPE Lyon-Caen LCMT) and industrial (ITERG, NOVANCE, OMEGA-CAT- SYSTEM) partners
Prull-Janssen, Mehdi. "Interaction cytokines / glycosaminoglycanes comme cible d'une nouvelle approche thérapeutique". Thesis, Evry-Val d'Essonne, 2011. http://www.theses.fr/2011EVRY0017.
Texto completo da fonteThe non-covalent interactions between cytokines and glycosaminoglycans are involved in many physiological processes such as cell signaling and recognition, but also in pathological processes such as viral or bacterial infections and in certain cancer processes. From a fundamental point of view and for therapeutic applications, it is essential to understand the molecular mechanisms involved in these interactions. For this purpose, the hyphenation between capillary electrophoresis (CE) and electrospray ionization mass spectrometry (ESI-MS) has emerged as a preferred method for the study of non-covalent interactions with the characterization of complexes in terms of stoichiometry and thermodynamic data (dissociation constants Kd). This approach has also benefited from the use of synthetic heparin-like oligosaccharides, which allowed for the first time to identify the sulfated oligosaccharides structural determinants involved in the interaction with target proteins. This study involved two chemokines SDF-1α and MCP-1, for which the structure-binding activity foundations have been established. Finally, we also implemented the first experiments of a "ligand fishing" strategy with the human gamma interferon (IFNγ) to determine the oligosaccharide ligands involved
Brahem, Marwa. "Caractérisation des interactions non-covalentes entre les procyanidines et les parois : Impact de la maturation des poires". Thesis, Avignon, 2017. http://www.theses.fr/2017AVIG0692/document.
Texto completo da fonteIn order to study overripening impact on cell wall–procyanidin interactions, perry pear cell walls and procyanidins were isolated and characterized at ripe and overripe stage. Their associations were quantified using Langmuir isotherms and isothermal titration calorimetry.Perry pears were rich in procyanidins with high degree of polymerization and their constitutive units were mainly (-)-epicatechin. Cell walls isolated from the whole flesh and parenchyma cells were characterized by extremely methylated pectin and highly branched rhamnogalacturonans whereas cell walls from stone cells and skin were more lignified and rich in hemicelluloses.Overripening did not modify procyanidin structure and molar mass distribution, but the distribution of the procyanidin-containg aggregates in the vacuoles was modified, from dispersed in ripe pears to close to the tonoplast in overripe pears. Between the ripe and overripe stage, pear cell walls lost pectic side chains, arabinans and galactan, mostly from cell walls isolated from parenchyma cells and the whole flesh.The affinity between procyanidins and cell walls decreased as follows: parenchyma cells > flesh > stone cells > skin as reported by Langmuir isotherms. The amount of bound procyanidins increased at the overripe stage notably for the cell walls from stone cells and whole flesh. Isothermal titration calorimetry indicated that overripening induced the modification of cell wall binding mechanism especially for parenchyma cells where interactions were driven by hydrophobic interactions.The increase of procyanidin binding capacity at the overripe stage was confirmed by juice pressing where overripe pear juices were poorer in procyanidins than ripe pear juices whereas fruit procyanidin contents did not change with overripening
Pascoe, Dominic James. "Orbital interactions". Thesis, University of Edinburgh, 2018. http://hdl.handle.net/1842/33196.
Texto completo da fonteDumat, Blaise. "Sondes fluorescentes vinyl-triphénylamines optimisées pour la microscopie biphotonique : Etude des intéractions non covalentes avec l'ADN et la HSA et application à l'imagerie cellulaire". Thesis, Paris 11, 2012. http://www.theses.fr/2012PA112319/document.
Texto completo da fonteSignificant advances were made in the field of in vivo fluorescence imaging thanks to the recent development of biphotonic microscopy and super-resolution techniques, rendering intravital imaging and biological tissues analysis possible. Those techniques however require the use of new probes with optimized optical and biological properties.Several series of cationic dyes for DNA staining were developed based on the vinyl-triphenylamine (TP) scaffold. Those new switchable yellow or red fluorophores bind in the minor-groove of DNA and display high two-photon absorption cross-sections. Two anionic derivatives were also designed for staining HSA.In fixed or apoptotic cells, the cationic dyes stain nuclear DNA with a high brightness and contrast. They are non-cytotoxic, photostable and cell permeant. The molecule with the most optimized properties, TP-2Bzim, has one of the highest two-photon brightness to date (383 GM in DNA), allowing sensible detection in biphotonic microscopy at low concentration and excitation power. In live cells, the dyes are localized in the mitochondria, but it appears that upon constant mono- or bi-photonic excitation they trigger cell apoptosis within a few minutes and are released in the nucleus. Since the phenomenon can be imaged by fluorescence microscopy, the TP dyes could thus be used as photosensitizers for theranostics.A synthetic pathway was also developed to functionalize the TP-2Bzim. It was then coupled by “click-chemistry” to short oligonucleotides or PNA sequences for fluorescence in situ hybridization, and to folic acid and spermidine for cancer cells targeting
BOUDON, STEPHANE. "Les interactions non-covalentes comme ingredients thermodynamiques et structuraux de la reconnaissance moleculaire : modelisations et simulations en phase gazeuse et en solution". Université Louis Pasteur (Strasbourg) (1971-2008), 1991. http://www.theses.fr/1991STR13005.
Texto completo da fonteBrahim, Bessem. "Etude de la stabilité des interactions ioniques en phase gazeuse : application aux complexes biologiques". Phd thesis, Université Pierre et Marie Curie - Paris VI, 2014. http://tel.archives-ouvertes.fr/tel-00978816.
Texto completo da fonteXu, Ying. "Interprétation thermochimique des interactions non-covalentes induites par les β-carbolines et origine de la stabilité de complexe ADN/médicament en phase gazeuse". Paris 6, 2007. http://www.theses.fr/2007PA066387.
Texto completo da fonteVasquez, ocmin Pedro. "Recherche des molécules antiparasitaires à l’interface de l’ethnopharmacologie, des sciences analytiques et de la biologie". Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLS479/document.
Texto completo da fonteThis work is developed in 3 chapters. The first chapter describes an ethopharmacological work in two Mestizos communities from Peruvian Amazonia. Results include an inventory of 46 plants grouped according to their uses and traditional preparations. In vitro activities on three parasites (Plasmodium falciparum, Leishmania donovani, Trypanosoma brucei gambiense) and their cytotoxicity are reported. Among all these plants Grias neuberthii (Lecythidaceae) and Costus curvibracteatus (Costaceae) showed a strong antiparasitic activity, associated with a strong cytotoxicity for C. curvibracteatus.The second chapter describes the exploration by mass spectrometry (MS) in a biomimetic environment mimicking the digestive vacuole of Plasmodium (DVP), the intermolecular bond between heme and ligands. Results for methoxyflavones suggested that there is no positive relation between the stability of the heme adduct and the biological activity on two P. falciparum strains (3D7 and W2). A correlation was suggested between the presence of a methoxy substitution in R5 of the flavone, heme binding and hydrophobicity (cLogP). This relation could be partially explained by the influence of the carbonyl group on hydrogen bounding. Docking analyses were performed to understand the electrostatic forces involved in the binding. The same kind of study was applied on original fluorescent probes based on artemisinin skeleton (ART). Stability of the heme adduct with the probes, evaluated by CID, showed similarities with ART. Stability of three probes in different conditions mimicking Plasmodium biology were evaluated.The third chapter presents the development of a crude extract biodereplication method, using heme-binding methodology by MS. The plant Piper coruscans (Piperaceae) was selected for this application. MSMS adducts visualization was performed by molecular networking. Targeted products were isolated by centrifugal partition chromatography or preparative liquid chromatography, in one or two steps. Thirteen molecules were isolated, including ten already known products: six flavanones, three chalcones, one alkylamide, one indanone isolated for the first time like a natural product and two new coumpounds: one kavalactone and one cinnamic acid derivative. Among all these molecules, a chalcone validated the biological activity of the plant and showed an intermolecular bound with heme
Takaba, Kiyofumi. "Charge-density Features of Protein Molecules Revealed with Ultra-high Resolution X-ray Crystallography". Kyoto University, 2018. http://hdl.handle.net/2433/232273.
Texto completo da fonteBertin, Alexandre. "Pauvreté monétaire, pauvreté non monétaire : une analyse des interactions appliquée à la Guinée". Phd thesis, Université Montesquieu - Bordeaux IV, 2007. http://tel.archives-ouvertes.fr/tel-00155364.
Texto completo da fonteDuruş, Natalia-Maria. "Analyse conversationnelle des interactions, dramatisation et didactique du FLE en contexte non-institutionnel". Thesis, Sorbonne Paris Cité, 2018. http://www.theses.fr/2018USPCF009.
Texto completo da fonteThe current thesis focuses on guided language learning exchanges in French, in a face-to-face non-institutional setting in the multilingual context of Luxembourg. It describes and analyzes interactions between adult plurilingual speakers whose first language is Chinese or Korean and multilingual speakers acting as experts for the French language. Taking a qualitative analysis approach, our work strives to apply the tools of conversation analysis of a rather Anglo-American origin to a vision of “didactique” corresponding to the French language tradition. To this end, we rely in particular on the notions of communicative competence(Hymes 1972), dramatization (Goffman 1991) and social role (Cicurel 1988). The analysis of learning-in-interaction data shows the enactment of a variety of dramatization-related interactional resources by both learners and experts: the situated dialogue, the voice, the formulaic language, the discursive sequentiality, the repair, the explanatory sequence, the pre-recorded conversational narrative, the evaluation, the embedded narrative, the identity, the conversational narrative of the expert, the interview, the conversational narrative of the learner and the editor mode. A few recommendations-suggestions are proposed in the conclusion, focusing on how these dramatization activities could inform, at different levels, the development of French teaching and learning
Martín-Gago, Pablo. "Synthesis of Highly Structured and Receptor-Selective Tetradecapeptidic Analogs of Somatostatin: Fine-tuning the non-covalent interactions among their aromatic residues". Doctoral thesis, Universitat de Barcelona, 2013. http://hdl.handle.net/10803/128565.
Texto completo da fonteLa hormona peptídica somatostatina (SRIF) está implicada en un gran número de funciones biológicas, mediadas por la interacción directa del péptido con una familia de cinco GPCRs, comúnmente denominados SSTR1-5. Sin embargo, no ha sido posible maximizar el potencial terapéutico de la somatostatina debido a su bajo tiempo de vida media en plasma y a la falta de selectividad por sus receptores. Con el objetivo de superar esas limitaciones se han sintetizado un gran número de análogos de somatostatina. La mayoría de estos análogos son octapéptidos, y por lo tanto son más rígidos que la somatostatina, más estables y más selectivos frente a los cinco receptores distintos. Los recientes avances en la síntesis de péptidos en fase sólida nos llevaron a reconsiderar la estructura completa de la somatostatina (es decir, los catorce residuos) como molde para sintetizar nuevos análogos que tuvieran mayor estabilidad y selectividad. Además, trabajando con tetradecapéptidos estaríamos estructuralmente mucho más cerca de la hormona natural de lo que lo están los octapéptidos. Nosotros consideramos que el estudio de las presuntas interacciones aromáticas que estabilizan ciertas conformaciones bioactivas en SRIF podría funcionar como un método único para obtener análogos con mayor estabilidad y rigidez conformacional, así como una actividad biológica mejorada. Para ello, estudiamos la sustitución de las Phe6, Phe7 y Phe11 por tres aminoácidos aromáticos no naturales: 3-mesitilalanina (Msa), 3-(3’,4’,5’-trimetilfenil)-alanina (Tmp) y 3-(3’,5’-difluorofenil)-alanina (Dfp). Seleccionamos estos tres residuos por su alta hidrofobicidad y sus peculiares propiedades electrónicas y estéricas. En esta tesis doctoral probamos que la introducción de estos residuos aromáticos en la secuencia de somatosatina incrementa ciertas interacciones aromáticas entre Ar6-Ar11, lo que aumenta la rigidez conformacional de estos péptidos. Debido a ello, las estructuras de las conformaciones mayoritarias de estos tetradecapéptidos has sido por primera vez caracterizadas por técnicas de RMN y computacionales. La mayoría de los análogos presentaban perfiles de selectividad y afinidad muy interesantes. Identificamos el fragmento L-Msa7-D-Trp8 como clave para incrementar la interacción Ar6-Ar11 y obtener alta afinidad por el receptor SSTR2, y lo hemos usado junto con otros aminoácidos no naturales, para obtener los tetradecapéptidos conformacionalmente más rígidos descritos hasta la fecha, con una actividad y selectividad excepcionales frente a SSTR2.
Biler, Michal. "Molecular insights in tracking optical properties and antioxidant activities of polyphenols". Thesis, Limoges, 2017. http://www.theses.fr/2017LIMO0001/document.
Texto completo da fontePolyphenols are abundantly found in many fruit, vegetables, beverages, etc. and they possess many potential health benefits. Computational methods were thoroughly used through this thesis to rationalize, describe and predict physical chemical properties of flavonolignans and pyranoanthocyanins. Here, we aim at an understanding of polyphenol biological actions at a molecular level. All outcomes from the theoretical computations were discussed with respect to experimental data. The properties related to antioxidant activity of flavonolignans were investigated by density functional theory (DFT) methods. The pH dependence of ultraviolet/visible (UV/Vis) absorption properties of flavonolignans and pyranoanthocyanins were evaluated by time dependent (TD-) DFT methods, and noncovalent interactions were investigated within dispersion-corrected DFT methods. A short overview is also given on interaction of such compounds with biomolecules. Chapter 6 presents yet not published results of several noncovalent pigment: copigment systems. This part of the results serves as a good starting point to search for ‘the best copigment’
Comí, Bonachí Marc. "Biobased polyurethanes with tunable properties through covalent and non-covalent approaches". Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/454764.
Texto completo da fonteEsta tesis está dirigida específicamente al desarrollo de poliuretanos (PU)s funcionalizados en la cadena lateral (FPU)s, sintetizados a partir de dioles funcionales que provienen de ácidos grasos y dos diisocianats diferentes; el diisocianato de isoforona (IPDI) y el diisocianato de hexametileno (HDI). Estos nuevos FPUs presentan una amina terciaria y grupos alquilo, alilo, propargilo o la combinación de éstos en posiciones de cadena lateral. Posteriormente los FPUs se modifican mediante dos mecanismos de post-polimerización basados en enlaces covalentes o en enlaces no covalentes.En el primer caso, se llevan a cabo una serie de reacciones fotoiniciadas de acoplamiento tiol-eno/ino entre el grupo alilo y propargilo que presentan los FPUs (formados a partir de IPDI), y tioglicerol. Los hidroxi-PUs obtenidos, exhiben una mejora de su carácter hidrófilo. Alternativamente, los FPUs que contienen sólo una amina terciaria como grupo funcional situado en la cadena lateral del PU, se mezclan con diferentes ácidos carboxílicos mediante una reacción de ácido base. Los PUs supramoleculares resultantes (SPU)s se caracterizan por espectroscopia para verificar la presencia de enlaces iónicos de hidrógeno que unen las cadenas de PU formando interacciones físicas. Además, se demuestra la correlación existente entre la estructura química y las propiedades térmicas y mecánicas de los materiales sintetizados. Estos materiales presentan prometedoras propiedades adaptativas. Por ejemplo, resaltan las buenas propiedades de regeneración y reciclaje/remodelación, debidas al carácter reversible de las interacciones físicas. Adicionalmente, estos elastómeros poseen una inherente capacidad de autorautorreparación, que en términos prácticos se podría ver como una mejora de su sostenibilidad. Finalmente, se sintetizan redes de PU que tienen un doble carácter estructural mediante enlaces iónicos de hidrógeno dinámicos y entrecruzamientos covalentes. La variación de la densidad de entrecruzamiento covalente introducido para cada una de estas redes produce un ajuste sistemático de las propiedades mecánicas y la sensibilidad del material al calor. Esta preparación demuestra una vía simple y eficaz para la fabricación de poliuretanos multifuncionales.
This Thesis is addressed to the development of side-chain functionalized polyurethanes (FPU)s, with enhanced properties, made from fatty acid-based functional diols and two different diisocyanates; isophorone diisocyanate (IPDI) and hexamethylene diisocyanate (HDI). The novel FPUs present tertiary amine and alkyl, allyl, propargyl moieties or the combination of these, as side-chain positions groups. The FPUs were further modified via two post-polymerization mechanisms based on covalent or non-covalent bonds. In the first case, photoinitiated thiol-ene/yne coupling reaction between allyl, propargyl-functionalized PUs (based on IPDI) and thioglycerol was carried out. Obtained hydroxyl-PUs exhibit different thermal and mechanical properties in comparison with precursor PUs. Moreover, the incorporation of hydroxyl groups leads to PUs with enhanced hydrophilicity. Alternatively, the FPU (based on IPDI) containing only tertiary amine pendant group was mixed with different carboxylic acids in an acid-base reaction. Supramolecular ionic PUs were characterized by spectroscopic tools to verify the presence of ionic hydrogen bond as ionic interaction. Correlation between structure and thermal and mechanical properties was demonstrated. Samples show rapid thermal reversibility and recyclability thanks to the reversible bonds. In addition, elastomeric supramolecular PUs networks were prepared from HDI and aminodiol. The resulting materials exhibit some promising adaptive material properties such as effective energy dissipation upon deformation through unzipping the ionic hydrogen bonding network, combined with good shape-regeneration property and recycling/reshaping capability arising from their recoverable nature. More importantly, the resulting biobased elastomers possess the inherent self-healing ability, which can be seen as an upgrade of their sustainability.A novel thermo-reversible network is constructed by the thiol-ene functionalized polyurethane via dynamic ionic hydrogen bonds and covalent cross-links. By varying the covalent cross-linking density, the mechanical properties and the stimuli-responsive behaviour can be systematically tuned. This synthesis demonstrates a simple and effective pathway to fabricate multifunctional polyurethanes with desired functions.
Werlé, Christophe. "Experimental and theoretical study of non-covalent interactions in organometallic chemistry : the concept of hemichelation". Thesis, Strasbourg, 2014. http://www.theses.fr/2014STRAF032/document.
Texto completo da fonteThe present manuscript will present a rational method of synthesis, characterization, determination of the electronic structure and dynamic behaviour of solution-persistent, and formally unsaturated binuclear Cr(0)-M complexes (with M= Pd(II), Pt(II) or Rh(I)). This new class of complexes constitutes rare examples of persistent coordinatively unsaturated 14-electrons complexes, whose cohesion stems essentially from a compensation of insufficient donor/acceptor Cr-M bonding by non-covalent interactions of preponderant attractive Coulombic nature. By taking advantage of the ambiphilic character of a heteroditopic ligand capable of chelating a metal centre through covalent and noncovalent bonds, truly coordination-unsaturated complexes can be synthesized in a manageable form. We propose to name “Hemichelation” the half-covalent/half noncovalent bonding-relationship between the ambiphilic heteroditopic ligand and the electron-unsaturated metallic centre
Desaphy, Jérémy. "L'analyse structurale de complexes protéine/ligand et ses applications en chémogénomique". Phd thesis, Université de Strasbourg, 2013. http://tel.archives-ouvertes.fr/tel-00997394.
Texto completo da fonteAlvarez, Boto Roberto. "Development of the NCI method : high performance optimization and visualization". Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066220/document.
Texto completo da fonteNon-covalent interactions are of paramount importance in chemistry. Interactions between a catalyst and its substrate, self-assembly of nanomaterials, enantiomer production and many other chemical reactions, are most of the time non-covalent in nature. They are also fundamental for crystallographic analysis, since they set up the scenario for molecular crystallization, whose guiding rules are still a fruitful filed of research. Non-covalent interactions are frequently visualized using distance dependent contacts, generally without consideration of hydrogen atoms. Most of these interactions are usually identified by the use of tabulated van der Waals radii, which are not flexible enough to reveal the interplay with the environment. New approaches, based on 3D functions that can be derived either form experiment or computation (e.g. the electro density) are now widely used to identify and visualize non-covalent interactions. In this thesis we analyse the NCI method, and namely, its main ingredient, the reduced density gradient. Its capabilities for visualizing chemical interactions are examined. This 3D function is then, connected with the kinetic energy density and a interpretation of the reduced density gradient in terms of the bosonic behaviour of the electronic system is presented. Then, the NCI method is applied to visualise and analyse chemical interactions: from covalent to non-covalent interactions. The chemical reactivity is also addressed. The NCI method is applied to rationalised the outcome of several reactions
Jeamet, Emeric. "Études structurales et propriétés de reconnaissance d'objets auto-assemblés". Thesis, Lyon, 2018. http://www.theses.fr/2018LYSE1024/document.
Texto completo da fonteSince the 1990s, dynamic combinatorial chemistry has allowed the discovery and preparation of new synthetic receptors from simple building blocks under thermodynamic control. In this context, we have recently described a new family of dynamic para cyclophanes, the so-called dyn[n]arenes. These macrocycles, made from functionalized 1,4-bisthiophenolic building blocks, could be obtained on a gram scale from a simple purification procedure, and without any chromatography. Their synthetic accessibility allows us to study the driving forces behind their self-assembly, as well as their molecular recognition properties towards ionic guest molecules. Experimental and computational experiments were also conducted to reveal the subtle physical phenomena that are responsible for the remarkable selectivity and affinity observed between a poly-anionic dyn[4]arene and a series of a,?-alkyl-diamines. During these previous studies, we rediscovered a simple synthetic route towards a family of molecules that is unexploited so far: the dithiocins. The functionalization of these molecular objects has been explored in order to generate versatile platforms for biological applications
Hachem, Hadi. "Single and multi-component conductors based on metal bis(dithiolene) complexes (M = Ni, Pd, Pt, Au) : overlap interactions and noncovalent interactions". Thesis, Rennes 1, 2019. http://www.theses.fr/2019REN1S119.
Texto completo da fonteThe aim of this work is the synthesis of novel molecular conductors based on metal bis(chalcogenolene) complexes having a thiazoline (R-thiazdt) or a thiazole (R-tzdt) core. We present in the first part [M(R-thiazdt)2]n complexes, where we studied the effect of several structural changes, (R group, metal atom, metallacycle chalcogen, exocyclic chalcogen), on the redox and optical properties, as well as on the solid state organization and overlap interactions. Here, we synthesized novel single-component and multi-component conductors by electrocrystallization. The single-component conductors act as semiconductors at ambient pressure and turn metallic under pressure. The multi-component conductors act as either Mott insulators or semimetals at ambient pressure. In the second part we describe the synthesis and analysis of (R-tzdt) ligands and [M(R-tzdt)2]n complexes. The main advantage of this family is the ease of introduction of functional groups that serve in providing non-covalent interactions. From this strategy, we successfully managed to elaborate materials showing hydrogen, halogen, and chalcogen bonding. The solution properties of [M(R-tzdt)¬2]- complexes were shown to be similar to those of [M(R-thiazdt)2]- ones. Single-component conductors were obtained for this family, based on nickel (closed shell), and gold (open shell) complexes. These complexes show a semiconducting behavior at ambient pressure
Kere, Eric Nazindigouba. "Analyse économétrique des décisions de production des propriétaires forestiers privés non industriels en France". Thesis, Université de Lorraine, 2013. http://www.theses.fr/2013LORR0052/document.
Texto completo da fonteTimber production is related to economic, climate and energy issues. In France,according to data from the National Institute of Geoinformation and Forestry, thebiological growth rate of the forest is greater than the timber harvest rate. Thus, theFrench government has set a target of harvesting an additional quantity of 21 millioncubic meter of timber by 2020 ("Grenelle de l'environnement, 2007"). However, theFrench forest is majority owned by private forest owners who have preferences forboth income from timber trade and from non-timber amenities. The policies toincrease timber production must include these aspects. The objective of this thesisis to understand the determinants of joint production of timber and non-timberamenities in France.Therefore, we first analyze private forest owners' timber supply, taking into accountindividual and regional determinants. Afterwards, we investigate whether thedrivers of forest owners behavior differ within and between these different levels.We show that similar timber supply behavior can be observed when regional characteristicsor those of peers are similar. Then, we highlight a mimicry behavior injoint production decisions of timber and amenities made by private forest owners.Finally, we analyze inter-temporal trade-offs made by the owners from non-timberamenities and income from the sale of wood. We explicitly take into account theprice expectations and growth. Our estimations show that the willingness to pay fornon-timber amenities is e23 for our case study. This value is the difference betweenthe value they could have earned if they tried to maximize timber revenue and therevenue of their actual logging.Mainly beacause of a lack of involvement of private owners, either through a lackof knowledge or interest in their forest, or because other aspects are privileged (nontimberamenities, e.g.), a part of forest ressource is not subject to a commercial offer.Providing ways to mobilize this ressource is one of the challenges of this work. Weshow that the mimetic effects and the contextual effects can be used to encourageforest owners to produce more timber. An effective policy could be a combinationof these two effects. We also show that an increase in the price of timber or theadoption of a tax may be an incentive for timber harvesting
Milovanovic, Milan. "Experimental and theoretical approaches coupled with thermochemistry of reactions in solution and the role of non-covalent interactions". Thesis, Strasbourg, 2018. http://www.theses.fr/2018STRAF049.
Texto completo da fonteThis manuscript adressed several important chemical interactions/reactions taking place in solutuon by using Isothermal Titration Calorimetry (ITC) and static Density Functional Theory (DFT). Namely, this thesis dealt with: association of (frustrated) Lewis pairs ((F)LPs), cis-migration of methyl group within pentamethylmanganese induced by phosphines, aminolysis of Fischer carbenes, insertion of alkynes into palladacycles, affinity of various Lewis donors to hexafluoroisopropanol. The ITC proved to be powerful experimental technique for obteining reliable thermochemical data of sutudied systems. The static DFT-D calculations showed capability for proper estiamtion of thermodynamic reaction parameters when an influence of solvation is not sighnificant. Otherwise, when the influence of solvent is not innocent, the calculations moslty failed to reproduce the experimantal results. In addition, Both the experimantal and therortical results revield existance of larger molecular clusters in solution of FLPs emphasising a role of non-covalent interactions
Fresnel, Emeline. "Etude comparative des performances des ventilateurs de domicile et analyse des interactions patient-ventilateur en ventilation non invasive". Rouen, 2015. http://www.theses.fr/2015ROUES048.
Texto completo da fonteNoninvasive ventilation can be defined as a modality of treatment for chronic respiratory failure. Nowadays, it is sufficiently often prescribed to motivate test bench studies whose objectives are to evaluate and compare ventilators performances. To provide reliable and reproducible assessments, we revisited many aspects of test bench studies and developed a parametric procedure for testing ventilators. We initially focused our attention on the modeling of a physiological inspiratory effort which, when driving three pathophysiological lung models, allows to simulate a realistic cohort of patients. The development of this procedure required to introduce a clear and motivated terminology, as well as to unify the parameter settings of the ventilators. It was then possible to characterize the ventilators synchronizability, defined as the ability of the device to synchronize with the different pulmonary models it was connected to. These performances depend on the mechanics and dynamics of the lung model. Providing the practitioners with reports and tools for comparing ventilators on a dedicated website should facilitate the choice of a ventilatory assistance device adapted to each patient. This works was also devoted to the use of a dynamical model for the patient-ventilator system which allowed us not only to review most of the asynchrony events observed in clinics but also to explain their underlying mechanisms. Linking theoretical and experimental results offers us a perspective for identifying the ventilators operating strategies, a required step to improve patient-ventilator interactions
Dyachenko, Andrey. "Molecular recognition in gas phase: theoretical and experimental study of non-covalent protein-ligand complexes by mass-spectrometry". Doctoral thesis, Universitat de Barcelona, 2013. http://hdl.handle.net/10803/113301.
Texto completo da fonteLas biomoléculas de los organismos vivos realizan sus funciones principalmente a través de interacciones débiles reversibles entre ellas. La transducción de señal, la replicación de ADN/ARN, otros procesos enzimáticos y, virtualmente, cualquier otro proceso involucrado en las funciones vitales de cualquier organismo vivo (de las simples amebas, al complejo ser humano), requiere que las moléculas “hablen” entre ellas. Dicho lenguaje se basa en interacciones no covalentes. La flexibilidad conformacional es una propiedad esencial de las grandes biomoléculas, y muchas de las funciones desempeñadas por proteínas se basan en su capacidad para cambiar de conformación en respuesta a un factor externo. Geométricamente hablando, la presencia de flexibilidad en una proteína obstaculiza el diseño racional de medicamentos porque posibilita la existencia de un número muy elevado de conformaciones de dicha proteína. Por este motivo, cualquier información sobre la flexibilidad de una proteína es sumamente valiosa para la comprensión de PPI y PLI y para el diseño racional de medicamentos. Los capítulos 1-3 de la presente tesis versan sobre la solvatación, mientras que la flexibilidad se estudiara en el capitulo 4.
Squillaci, Marco. "Supramolecular engineering of optoelectronic sensing devices". Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF051/document.
Texto completo da fonteThis thesis explores the use of supramolecular chemistry principles to fabricate novel and high performances gas sensing devices, featuring (opto)-electronic readouts. Within the different sections, diverse scaffolds such as 2D and 3D hybrid networks of gold nanoparticles and 1D supramolecular nanofibers are exploited as active materials for the quantitative detection of environmental humidity. In the last section, 2D layers of reduced graphene oxide are fabricated by IR laser exposure and, as a proof-of-concept application, they are exploited as active materials for the detection of ozone in ppm concentration. Each of the presented scaffolds rely on a different transduction mechanism but, in all the cases, the interactions between the receptors and the analytes are based on dynamic non-covalent bonds
Rodrigues, Letícia Valvassori. "[2] [N,N,N ,N -tetraalquilsuccinamida] rotaxa [1,7,14,20-tetraaza-2,6,15,19-tetraoxo-3,5,9,12,16,18,22,25-tetrabenzocicloexacosano]: Síntese e Estrutura". Universidade Federal de Santa Maria, 2013. http://repositorio.ufsm.br/handle/1/10601.
Texto completo da fonteThis work presents the synthesis of five new planned [2]rotaxanes whith thread derivates succinamide [R1R2NC(O)CH2CH2C(O)NR1R2, where R1 = R2 = Pr, i-Pr, Bu, i-Bu e R1 = CH2Cy e R2 = CH2Ph]. The compounds were obtained by a five-component clipping reaction. Several studies have been conducted with these compounds such as: deslipping reactions, structural analysis, molecular dynamics by using solution 1H NMR spectroscopy and intra and intermolecular interactions using Hirshfeld surface. From these results, it was observed that the deslipping reaction was highly effective when microwave irradiation was employed and the reaction has shown to be an efficient model for the synthesis of macrocycles. Moreover, it was possible to calculate the rotational energy barrier of the macrocycle around the thread of [2]rotaxanes. In addition, when the Hirshfeld surface was used, it was possible to demonstrate all of the non-covalent interactions between the submolecular components as well as the intermolecular interactions of [2]rotaxane.
Este trabalho apresenta a síntese planejada de cinco novos [2]rotaxanos com filamentos lineares derivados da succinamida [R1R2NC(O)CH2CH2C(O)NR1R2, onde R1 = R2 = Pr, i-Pr, Bu, i-Bu e R1 = CH2Cy e R2 = CH2Ph]. A síntese dos compostos foi realizada através de uma reação cinco componentes utilizando o método clipping. Diversos estudos foram realizados com esses compostos, como: dissociação dos subcomponentes moleculares (deslipping), estruturais, de dinâmica molecular utilizando RMN de 1H em solução e das interações inter/intramolecular utilizando superfície de Hirshfeld. Através dos resultados foi possível verificar que a reação de deslipping foi altamente eficiente quando utilizado irradiação de micro-ondas, sendo um ótimo modelo para a síntese de macrociclos. Além disso, foi possível calcular a energia da barreira rotacional do macrociclo ao redor do filamento linear para os [2]rotaxanos em questão. Com a utilização da superfície de Hirshfeld foi possível demonstrar todas as interações intra e intermoleculares para os [2]rotaxanos.
Canon, Francis. "Contribution de la spectrométrie de masse à l'étude des interactions entre les protéines salivaires riche en proline et les tanins". Thesis, Montpellier, SupAgro, 2010. http://www.theses.fr/2010NSAM0015/document.
Texto completo da fonteAstringency is an important organoleptic property of plant-based food. It is attributed to interactions of tannins, which are polyphenolic compounds, with salivary proteins and especially proline rich proteins (PRPs), which belong to the group of intrinsically unstructured protein (IUP). Tannins play an important part in plant defence mechanisms. Indeed, they have an antinutritional effect as they inhibit digestive enzymes. Production of salivary PRP is thus an adaptation process to tannin-rich diets. The purpose of this work is to provide a closer look at PRPtannin supramolecular edifices in solution, using a mass spectrometry (MS) approach. The human salivary proteins IB5, a basic PRP, and II-1, a glycosylated PRP, have been produced by heterologous expression. After purification, both proteins have been characterized by MS using electrospray (ESI) and Matrix-Assisted Laser Desorption/Ionisation (MALDI) sources. The study of the interaction between IB5 and model tannins by ESI-MS confirmed the presence of IB5tannin non covalent complexes in solution and provided new information on their stoichiometries. Competitive interaction experiments between IB5 and two tannins, along with IB5tannin complexes dissociation studies revealed the impact of the main tannin chemical features on this interaction. Structural studies performed on IB5tanin edifices by Collision induced dissociation (CID), Electron Capture Dissociation (ECD) and photodissociation MS/MS experiments and by ion mobility coupled with MS showed the presence of several interaction sites on IB5 and conformational changes arising from the interaction
Oursel, Elodie. "Des interactions de service entre francophones natifs et non natifs, Analyse de la gestion de l'intercompréhension et perspectives didactiques". Phd thesis, Université de la Sorbonne nouvelle - Paris III, 2013. http://tel.archives-ouvertes.fr/tel-00965674.
Texto completo da fonteOursel, Élodie. "Des interactions de service entre francophones natifs et non natifs, analyse de la gestion de l'intercompréhension et perspectives didactiques". Thesis, Paris 3, 2013. http://www.theses.fr/2013PA030170/document.
Texto completo da fonteThe object of this research is the co-building, maintaining and restoring of mutual understanding in face-to-face conversations. I study the way the participants of an encounter make sure that they give a common meaning to what they interpret. The first part of the thesis defines the key concepts and notions (the listener, the co-speaker – interprétant –, interpretation and mutual understanding – intercompréhension), it sets the conceptual back-ground of the work (constructivism and externalism), and it justifies the choice of the data used for the analyses. The corpus contains face-to-face conversations between administrative agents who are native speakers of French, and users, who are non native speakers. In the second part, I have studied the way agents help users build expectations, the way the listener shows that he is not satisfied with his interpretation, the way the speaker shows that he has identified a divergence between his interpretation and the listener’s, and the way they negotiate meaning. I have also analysed the impact of the kinds of tasks performed on the behaviour of the participants. These analyses have brought to light a set of cues, of forms, of types of reactions and of strategies that have been used in the third part to propose contents, techniques and activities for the teaching of French as a foreign language and for professional training. This work has a general aim related to teaching and didactics: it suggests to reconsider the teaching of listening so that it becomes an object of teaching, and not only a means to teach
Givois, Arthur. "Analyse numérique et expérimentale de vibrations non linéaires géométrique de structures élastiques et piézoélectriques. Modèles réduits et interactions modales". Thesis, Paris, ENSAM, 2019. http://www.theses.fr/2019ENAM0047.
Texto completo da fonteThis doctoral dissertation addresses the analysis and the modelling of the large amplitude nonlinear vibrations of thin structures with piezoelectric transduction. This type of system is used in numerous applications, such as Micro-Electromechanical Systems (MEMS), control-based systems or energy harvesting. This work proposes a numerical strategy to compute efficiently the nonlinear dynamics of electromechanical problems with geometric nonlinearities. The methodology is founded on the computation of modal reduced order models obtained from analytical and finite element approaches. In the latter case, the reduced order models are obtained by non-intrusive strategies using existing finite-element codes. Then, they are finally computed with a numerical method of continuation of periodic solutions. Original results are presented, about the validation of the non-intrusive methods and the convergence of the modal reduced order models, for reference thin structures. An experimental strategy is also proposed to highlight nonlinear phenomena on a structure with fully integrated piezoelectric actuation and detection. A phase locked-loop experimental continuation procedure is used to measure exchanges of energy due to internal resonances between asymmetric vibration modes in circular elastic and piezoelectric plates
Michaux, Charlotte. "Identification et caractérisation fonctionnelle de petits ARN non codants chez Enterococcus faecalis et analyse d'une protéine "RNA-binding"". Caen, 2013. http://www.theses.fr/2013CAEN2094.
Texto completo da fonteTruchet, Stéphanie. "Analyse économique du développement territorial du tourisme : prise en compte des aménités et des interactions spatiales marchandes et non marchandes". Phd thesis, Université de Bourgogne, 2011. http://tel.archives-ouvertes.fr/tel-00704585.
Texto completo da fonteChermak, Edrisse. "Orbitales localisées pour les interactions intermoléculaires". Phd thesis, Université Pierre et Marie Curie - Paris VI, 2012. http://tel.archives-ouvertes.fr/tel-00796910.
Texto completo da fonteOlleik, Zeinab. "Les interactions didactiques en classe de français au cycle primaire au Liban Sud : analyse des stratégies verbales et non verbales de l'enseignant". Thesis, Paris 3, 2009. http://www.theses.fr/2009PA030037/document.
Texto completo da fonteIn our research, we analyze the didactic interactions in the classes of the French language that is taught as a second language in the elementary school in Lebanon. More precisely, we had analyzed the communication strategies of verbal and nonverbal teaching, which are utilized by the teachers to ensure mutual comprehension and to maximize the acquisition of the knowledge and know-how of learners. Our study is based on a corpus collected from French classes in the public and private schools in Nabatiyé. The objective of this work is to analyze the role of the school in the success of a French Arab active bilingualism. The qualitative and quantitative analysis enabled us to explore the principal strategies that are frequently used by the teachers; to analyze the principal forms and functions and to extract from them the discursive and structural specificities of the didactic interactions in the elementary school in Lebanon. The obtained elem! ents from the observation open the road for fabricating a new pedagogy conception in the Lebanese scholar context
Makky, Ali. "ANALYSE DES MECANISMES DE PENETRATION INTRAMEMBRANAIRE DE PORPHYRINES GLYCOCONJUGUEES UTILISABLES EN THERAPIE PHOTODYNAMIQUE DES CANCERS: MODELISATION DES INTERACTIONS SPECIFIQUES ET NON-SPECIFIQUES". Phd thesis, Université Paris Sud - Paris XI, 2010. http://tel.archives-ouvertes.fr/tel-00800719.
Texto completo da fonteMakky, Ali. "Analyse des mécanismes de pénétration intramembranaire de porphyrines glycoconjuguées utilisables en thérapie photodynamique des cancers : modélisation des interactions spécifiques et non-spécifiques". Paris 11, 2010. http://www.theses.fr/2010PA114848.
Texto completo da fonteThe complexity of biological membranes is the cause of artificial membrane models development as essential tools for understanding the mechanisms of interaction between drugs and cell membrane. This thesis focuses on the study of specific and non specific interactions between new glycoconjugated porphyrins used in photodynamic therapy (PDT) and retinoblastoma biomimetic membrane models (monolayers, supported planar bilayers and liposomes) expressing at their surface a mannose specific lectin. The main characterization techniques used in this study, are the Quartz Crystal Microbalance with Dissipation Monitoring (QCM-D) and Dynamic Light Scattering (DLS). Glycoconjugated porphyrins are proved as promising molecules which are able to interact in a non specific (passive penetration) and specific ways (Lectin-like receptors targeting) with retinoblastoma membrane models
Bovée, Samuel. "Le regard dans les interactions lors d’entretiens en face à face et son analyse parmi les signaux sociaux". Caen, 2016. http://www.theses.fr/2016CAEN2047.
Texto completo da fonteOral communication plays a key role in social and professional relations. Face-to-face interview, appreciated in managerial and commercial areas, remains the richest human interpersonal interaction thanks to innate and joint use of verbal and non-verbal social cues. That is the reason why at Zero to One Technology, we develop a diagnostic and pedagogical tool : the Comscope. With simulated and recorded interview practicing, then by extracting and analyzing automatically social cues, it provides measurement of the quality of the interaction in order to improve it. The research for this thesis is principally directed towards the analysis of gaze signal. In order to do so, we created new estimators for head-pose, gaze direction and time of focus of attention on the interlocutor. All the estimators are based on facial landmarks detection and iris location extraction. By use of low-resolution video recording devices in visible light, they must work together in real time and in uncontrolled environment. We also created away of assessing automatically the technical quality of an interview by classification. We used the features extracted from gaze (eye movements and fixations, time of attention), speech (speaking time estimation and transcript of exchange : lexicology analysis, interview labelling), and their multimodal and crossed analysis
Le, Ferrec Laurence. "Le français langue seconde comme langue de scolarisation. Théorisation, description et analyse d’interactions didactiques en classe d'accueil". Thesis, Paris 3, 2011. http://www.theses.fr/2011PA030152.
Texto completo da fonteThis research examines French as a schooling language for pupils with a different mother tongue, by focusing on the way it is taught in the French educational system by students who attend French "collèges" (the first four years of secondary education) in what are known as "classes d’accueil", i. e. special classes where these students are taught French as a foreign (or second) language. The concept of a schooling language, originally used about school teaching in countries where French was not the mother tongue, is central to this study and is analyzed in both didactical and linguistic terms in order to identify and define its components. Starting with a reevaluation of the way language is used in school, this research tries to map out the field in which the schooling language is applied and suggests focusing on the teaching discourses which are then described. They are akin to specialized discourses on the various school subjects but require a specific didactic treatment, in order to facilitate the integration of classes d’accueil pupils into regular classes for French-speaking pupils. The empirical study analyses a corpus of didactical interactions recorded in "classes d’accueil" and later transcribed. It uses the tools and methodologies usually pertaining to the linguistics of verbal interaction and strives to show how knowledge is transmitted through both formal enunciation of knowledge and its co-construction, in relation with the written material used to help the teacher’s discourse. This research has a twofold aim: to contribute to the study of knowledge transmission discourses and to the methodology of French as a second language within the French system of education
Magouri, Iteb. "Etude des interactions entre le comportement et les capacités physiques chez des adolescents Tunisiens obèses et non obèses scolarisés". Paris 10, 2011. http://www.theses.fr/2011PA100047.
Texto completo da fonteThe aim of this study is to associate two phenomena of analysis of the psychological behavior and physical capacity of a population of obese and non-obese Tunisian teenagers. The PLS method has enabled us to evaluate the relation between self-esteem, physical appearance, sports competence, obesity and the intrinsic motivation based on a limited sample of 123 subjects through a questionnaire. We have also subjected our population to physical and anthropometrical tests. These psychological construct interact together in a considerable way and are part of self-esteem build up (t > 1,96), the intrinsic motivation excluded. The obese teenagers are not satisfied with their bodies and develop a low self-esteem; they however, evaluate their physical appearance and their motivation in a wrongly positive way opposed to the to the non-obese who evaluated themselves correctly (p < 0,01). We have proved a strong correlation between psychological and physical criteria for the whole sample (r = 0,79). The interactions between these parameters have enabled us to establish the psychological and physical profile according to the degree of obesity and gender. The obese and non-obese teenagers have profiles in phase opposition. The two methods that we have used to measure the % of body fat are highly correlated (r = 0. 86) but not interchangeable. The BMI has proved to be a better indicator of psychological behavior of teenagers than the % of body fat which better inform on their physical abilities. The degree of obesity has therefore an impact on the behavior and performance of the teenagers
Frank, Xavier. "Approche multiéchelle de la dynamique des bulles en fluide non newtonien". Vandoeuvre-les-Nancy, INPL, 2005. http://www.theses.fr/2005INPL099N.
Texto completo da fonteThe hydrodynamics in a bubble column with non Newtonian fluids is a very complex problem. It is so even when the study is restricted to the case of a single bubble chain. Fluid's memory of long range, that governs bubbles' interactions and coalescences, leads usually to chaotic dynamics. A multiscale modelling approach has been realised to reach a convenient description of the complex system and to predict its global properties. Three different scales were considered: microscale, mesoscale and macroscale. Modelling results obtained at a scale are used as input to build the model of higher scale. Ln such a way, Lattice Boltzmann (LB) simulation allows the computation of flow field, bubble shape and viscoelastic stress field, all in good agreement with experiments. A mesoscale model that takes into account the relationship between the bubble rise velocity and local stress encountered by the bubble is deduced from the LB approach. Finally, the cognitive model, that stems from the mesoscale results, gives the prediction of several macroscale properties in function of the column height: bubble number, bubble class distribution, route to chaos and mean bubble diameter. This pluridisciplinary theoretical modelling compares successfully with experimental data