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Dissertations / Theses on the topic 'Acidic clusters'

Author: Grafiati

Published: 31 May 2025

Last updated: 31 July 2025

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1

Pan, Qun. "Two clusters of acidic amino acids at the NH¦2-terminus of complement component C4 Ã'-chain are important for C2 binding." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 2000. http://www.collectionscanada.ca/obj/s4/f2/dsk1/tape2/PQDD_0028/MQ50359.pdf.

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2

Perrier, Nicolas. "Durabilité en eau chlorée d’un revêtement PEAA sur fonte : impact de la microstructure." Electronic Thesis or Diss., Paris, ENSAM, 2025. http://www.theses.fr/2025ENAME003.

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Saint-Gobain Pont-à-Mousson produit des canalisations en fonte ductile destinées aux réseaux d’eau potable. Ces tuyaux sont revêtus intérieurement d’un copolymère thermoplastique, le poly(éthylène-co-acide acrylique), pour lequel les propriétés barrière sont indispensables dans la protection de la fonte contre la corrosion. Or, en certains points du réseau de distribution, l’hypochlorite de sodium est injecté afin d’assurer la potabilité de l’eau, ce qui peut limiter fortement la capacité du revêtement à protéger la fonte et impose donc une durée d’utilisation. Cette thèse étudie alors les méc

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3

Xu, Xiaohan. "Acidity of Lanthanide Clusters." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1619532111562154.

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4

Workman, David Paul. "Lewis acid-base interactions in triosmium-boron clusters : synthetic and mechanistic studies of the triosmium borylidyne cluster system /." The Ohio State University, 1989. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487676261011347.

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5

Wenger, Delphine. "Acid and Base Behaviour in Water Clusters." Thesis, Uppsala universitet, Molekyl- och kondenserade materiens fysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-260239.

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6

Aylward, Nigel Nunn. "Studies of electronic and structural properties of molecular clusters of prebiotic importance." Queensland University of Technology, 2006. http://eprints.qut.edu.au/16328/.

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This thesis applies the ab initio techniques of computational chemistry to studies of molecular clusters containing covalent (strong) or van der Waals (weak) bonds formed in chemistry and biochemistry in the temperature range 10-300 K. Van derWaals complexes with an enthalpy of formation from reactants of less than 25 kJ mol-1 and covalent clusters are described in this thesis. The first group of van der Waals complexes involved the molecule carbon monoxide that possesses a small permanent dipole that could lead to dipole - induced dipole interaction and dipole - dipole interaction with

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7

Aylward, Nigel Nunn. "Studies of electronic and structural properties of molecular clusters of prebiotic importance." Thesis, Queensland University of Technology, 2006. https://eprints.qut.edu.au/16328/1/Nigel_Aylward_Thesis.pdf.

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This thesis applies the ab initio techniques of computational chemistry to studies of molecular clusters containing covalent (strong) or van der Waals (weak) bonds formed in chemistry and biochemistry in the temperature range 10-300 K. Van derWaals complexes with an enthalpy of formation from reactants of less than 25 kJ mol-1 and covalent clusters are described in this thesis. The first group of van der Waals complexes involved the molecule carbon monoxide that possesses a small permanent dipole that could lead to dipole - induced dipole interaction and dipole - dipole interaction

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8

Wyrwas, Richard Ben Jr. "Vanadium Oxide Anions Clusters: Their Abundances, Structures and Reactions with SO₂." Diss., Georgia Institute of Technology, 2004. http://hdl.handle.net/1853/4908.

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Early transition metal oxide clusters have been a focus of study for several years. The production of vanadium oxide cluster anions in a pulsed helium flow reactor provides a relatively precise way of introducing defect sites and controlling the oxidation state of the vanadium atoms. The composition of the clusters can be changed from the V2O5 stoichiometry, where the vanadium atom is in a +5 oxidation state, to more reduced stoichiometries yielding a mixture of oxidation states containing atoms in the +2 oxidation state. The subsequent addition of reactant gases such as H2O and SO2 yields

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9

Rotsch, David Alan. "Hydroxyl-bridged lanthanide amino acid clusters and hexatantalum and hexatungsten chloride clusters: synthesis, characterization, and relevance to biomedical imaging." Diss., University of Iowa, 2011. https://ir.uiowa.edu/etd/2974.

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The synthesis and characterization of polynuclear lanthanide complexes and tungsten chloride clusters are detailed. The relevance of these complexes to MRI contrast agents, physiological parameter reporting MRI contrast agents, and X-ray computed tomography contrast agents is discussed. Polylanthanides, in particular polygadolinium and polyeuropium(II) complexes, represent a paradigm shift in contrast agent design. Base hydrolysis of aqueous Ln(ClO4)3 in the presence of L-histidine and alkali metal halide anions (Cl-, Br-, and I-) yie

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10

Dubien, Danielle. "Thermodynamics of negative sulfuric acid and nitric acid clusters by electrospray tandem mass spectrometry." Thesis, University of Ottawa (Canada), 2003. http://hdl.handle.net/10393/26474.

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Electrospray-ionization tandem mass spectrometry was used to determine the binding energy of HSO4-(H2SO 4)n ions for n up to 4 and NO3-(HNO 3)n ions for n up to 3. The binding energies obtained experimentally are substantially lower than those in the literature except for the values for NO3-(HNO3) and HSO4 -(H2SO4). The geometries of HSO4-(H2SO 4)n and NO3-(HNO3) n for n up to 3 were optimized using the following levels of theory: AM1, HF/3-21G, HF/6-31 + G(d) B3LYP/6-31 + G(d), and B3LYP/6-311 + G(d,p). The values calculated at B3LYP/6-311 + G(d,p) are in fair agreement with those in the lite

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11

Haydock, Stephen F. "Studies on the erythromycin biosynthetic gene cluster." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.259566.

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12

Stinson, J. "Modelling microscopic clusters of sulphuric acid and water relevant to atmospheric nucleation." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1460303/.

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Classical nucleation theory has been a useful tool for predicting the phenomena of nucleation for the past seventy years. However the model has several limitations, which in some examples give rise to predicted rates that are several orders of magnitude in error. One such example is that of sulphuric acid and water nucleation which has long been framed as an important source of cloud condensation nuclei and therefore has implications for the climate, both locally and globally. In addition stratospheric aerosol injection of molecules containing sulphur, including sulphuric acid, are of interest

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13

Sullivan, Rachel. "Molecules, clusters and crystals : the crystallisation of p-aminobenzoic acid from solution." Thesis, University of Manchester, 2015. https://www.research.manchester.ac.uk/portal/en/theses/molecules-clusters-and-crystals-the-crystallisation-of-paminobenzoic-acid-from-solution(ec826e71-782f-4bb0-9dc2-48cf94a7c941).html.

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Nucleation is a key step in the crystallisation process, where a new crystalline solid phase is created from a supersaturated solution. The applications of crystallisation as a purification and separation technique span many industries, yet still no definitive molecular mechanism for nucleation exists. This PhD is part of a critical mass research project involving researchers from both the Universities of Manchester and Leeds. The aim is to reveal the relationship between structural components of the nucleation transition state, solution phase molecular self-assembly and nano cluster formation

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14

Vandenbussche, Sophie. "Origin of homochirality on Earth: experimental and theoretical investigations." Doctoral thesis, Universite Libre de Bruxelles, 2009. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/210362.

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Chirality is the property of objects, including molecules, which are not superimposable on their materialized mirror image. Chiral molecules are omnipresent in living organisms and the constituents of biological macromolecules (proteins and nucleic acids) are chiral. Amino-acids (constituting proteins), ribose and 2-deoxy-ribose (the only chiral constituent of RNA and DNA nucleotides respectively) are furthermore generally present in living organisms only under one of their enantiomeric forms. This is referred to as the homochirality of the living world. The origin of this homochirality is sti

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15

Slepukhina, Irina N. "Synthesis of boron-cluster containing amino acids and preparation of their polymers." [S.l.] : [s.n.], 2006. http://deposit.ddb.de/cgi-bin/dokserv?idn=980301254.

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16

Rutledge, Kimberly Anne. "Studies on the quinic acid (qa) gene cluster of Neurospora Africana /." Connect to online version, 1996. http://hdl.handle.net/1989/3571.

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17

Jurvilliers, Xavier. "Nanoparticules fonctionnalisées pour une vectorisation médicale active." Vandoeuvre-les-Nancy, INPL, 2003. http://www.theses.fr/2003INPL085N.

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La première partie de ce travail décrit la préparation de nouveaux nanohybrides organique / inorganique destinés à la détection ainsi qu'à la destruction sélective de cellules cancereuses. La partie organique est notamment constituée d'acide folique qui joue le rôle de vecteur. Les récepteurs de ce composé sont, en effet, hyperexprimés à la surface de nombreuses cellules cancéreuses (mammaires, ovariennes et colorectales). L'unité inorganique est, quant à elle, composée de nanoparticules d'or de tailles, comprises entre 5 et 20 nm. Le lien entre ces deux fragments est assuré par un espaceur de

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18

Boss, S. R. "Synthesis and reactivity of P-block Lewis acid derivatives : routes to new hydride storage clusters." Thesis, University of Cambridge, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596796.

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Chapter 3 reports <i>N,N</i>-bidentate organozincamide and zinc(bis)amide compounds, as precursors to both lithium zincates and to polyhedral lithum amide clusters. Reaction of ZnMe<sub>2</sub> with each of the <i>N’,N’</i>-chelating ligands Ph(2-C<sub>5</sub>H<sub>4</sub>N)NH, Cy(2-C<sub>5</sub>H<sub>4</sub>N)NH, (<i>p-</i>Tol)(2-C<sub>5</sub>H<sub>4</sub>N)NH and hppH (1,3,4,6,7,8-hexahydro-<i>2H</i>-pyrimido[1,2-<i>a</i>]pyrimidine) affords species of the types ZnLMe, ZnL<sub>2</sub>, and ZnL<sub>2</sub><sup>.</sup>(ZnLMe)<sub>2</sub>. Chapter 4 probes the <i>in situ </i>exposure of the dio

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19

Gabriele, Giuseppina [Verfasser]. "Spacer-bridged ditin compounds as bicentric Lewis acids and synthons for novel organotin oxo clusters / Giuseppina Gabriele." Dortmund : Universitätsbibliothek Technische Universität Dortmund, 2004. http://d-nb.info/1011531976/34.

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20

Arnett, Diana R. "The Quinic Acid Gene Cluster In Neurospora: Sequence Comparison And Gene Expression." [Kent, Ohio] : Kent State University, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=kent1110330025.

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Thesis (Ph.D.)--Kent State University, 2005.<br>Title from PDF t.p. (viewed June 29, 2007). Advisor: Asch, David K. Keywords: quinic acid gene cluster, neurospora crassa, catabolite repression. Includes bibliographical references (p. 136-153).

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21

Fleeger, Melissa. "Expression kinetics of the quinic acid (qa) gene cluster in Neurospora crassa." Youngstown State University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1299165877.

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22

Greco, Rossella. "Clusters and single atoms of Pd and Pt: Synthesis and applications in catalysis and as antitumoral agents." Doctoral thesis, Universitat Politècnica de València, 2021. http://hdl.handle.net/10251/171280.

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[ES] En esta tesis se han estudiado la síntesis y aplicación de clústeres y átomos metálicos aislados de Pd y Pt. Clústeres y átomos aislados han sido sintetizados siguiendo nuevas metodologías en disolución, sin utilizar ligandos orgánicos, y soportándolos en materiales metal-orgánico estructurados (MOFs) o polímeros. Después de la síntesis, las pequeñas especies metálicas se han caracterizado con diferentes técnicas, como espectroscopias ultravioleta-visible, de emisión, de absorción de rayos X, análisis atómico de emisión por plasma de inducción acoplado, difracción de rayos X y microscopía

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23

Barc´, Bartlomiej. "Hydrated clusters of nucleic acid bases in supersonic beams probed by multiphoton ionization (MPI) mass spectrometry." Thesis, Open University, 2012. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.576663.

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In the present thesis clusters of nucleic acid bases and water are used as model systems of cellular DNA to investigate UV induced radiation damage in the gas phase. A new experimental system has been designed and commissioned to perform rnultiphoton ionization experiments on hydrogen bonded clusters of the nucleic acid bases: adenine, thymine and uracil, as well as on the related chromciphores: 5-fluorouracil and hypoxanthine. As the result of pulsed nanosecond laser irradiation in the wavelength range of 220-230 nm. cluster, monomer and fragment ions were detected using a time-of-flight mass

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24

Anjos, Allison Kleiton dos [UNESP]. "Dinâmica evolutiva dos clusters de pequenos RNAs nucleares (RNAsn) nos cariótipos de espécies de gafanhotos com ênfase em Acrididae." Universidade Estadual Paulista (UNESP), 2014. http://hdl.handle.net/11449/108663.

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Made available in DSpace on 2014-08-13T14:50:50Z (GMT). No. of bitstreams: 0 Previous issue date: 2014-02-17Bitstream added on 2014-08-13T18:00:20Z : No. of bitstreams: 1 000762069_20150217.pdf: 450546 bytes, checksum: 0784ba228e0e51ebdd609a43adbacb31 (MD5) Bitstreams deleted on 2015-02-18T15:02:18Z: 000762069_20150217.pdf,Bitstream added on 2015-02-18T15:02:50Z : No. of bitstreams: 1 000762069.pdf: 1471964 bytes, checksum: f182902cc34259e8ab4c0e9f6b0f7aee (MD5)<br>Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)<br>O spliceossomo é responsável pela maturação do RNAm atr

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25

Anjos, Allison Kleiton dos. "Dinâmica evolutiva dos clusters de pequenos RNAs nucleares (RNAsn) nos cariótipos de espécies de gafanhotos com ênfase em Acrididae /." Rio Claro, 2014. http://hdl.handle.net/11449/108663.

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Orientador: Diogo Cavalcanti Cabral de Mello<br>Coorientador: Vilma Loreto da Silva<br>Banca: Dardo Andrea Martí<br>Banca: Cesar Martins<br>Resumo: O spliceossomo é responsável pela maturação do RNAm através da remoção dos íntrons. Essa maquinaria é formada por um conjunto de proteínas associadas aos pequenos RNAs nucleares (RNAsn). Entre os genes de RNAsn, o U1 RNAsn é uma sequência conservada de 165 pb repetidas em tandem. A fim de contribuir para o entendimento da dinâmica cromossômica e genômica das famílias multigênicas em gafanhotos os genes de RNAsn U1 foram mapeados através da hibridiz

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26

Veeramachaneni, Rathna J. "Studies on Quinic Acid (QA) Gene Cluster in Various Strains of Neurospora Crassa." Youngstown State University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1286985651.

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27

Nye, Leanne Claire. "Modern mass spectrometry investigations into the gas-phase behaviour of derivatised fullerenes and amino acid supported silver clusters." Thesis, University of Warwick, 2009. http://wrap.warwick.ac.uk/2783/.

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A variety of mass spectrometry experiments have been performed with the aim of further understanding of the ionisation processes involved and the gas-phase behaviour of various organic molecules within two ionisation techniques: Matrix-Assisted Laser Desorption Ionisation (MALDI) and Electrospray Ionisation (ESI). The majority of the studied compounds were C60 derivatised in various ways, either with addition of a ligand, or by the creation of an orifice within the cage structure with heteroatoms – Open-Cage Fullerenes (OCFs). The DCTB-MALDI investigations into the OCFs revealed a possible cor

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28

Savopoulos, John. "Expression of Genes in Neurospora crassa Outside of the Quinic Acid Gene Cluster During Quinic Acid Metabolism." Youngstown State University / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=ysu152837164807035.

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29

Da, Silva Antonio Jorge Francisco. "Genetic and molecular analysis of the quinic acid utilization (QUT) gene cluster in Aspergillus nidulans." Thesis, University of Leicester, 1985. http://hdl.handle.net/2381/34400.

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The first three steps in the utilization of quinic acid in Aspergillus nidulans are catalyzed by highly inducible enzymes encoded by a gene cluster containing three enzyme structural genes and two trans-acting regulatory genes. The gene cluster has been mapped meiotically between the ORNB and FWA genes in linkage group VIII. The regulatory gene QUTD codes for an activator protein, whose function seems to depend upon interaction with the product of the QUTA gene. The QUTA protein thus has a complex role, acting both in repression of gene expression in the absence of the inducer quinic acid and

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30

Martin, Nicolas. "Synthèse et étude cristallochimique de carboxylates d'actinides tétravalents (Th, U, Np) : polymères de coordination et entités moléculaires à haute nucléarité." Thesis, Lille 1, 2017. http://www.theses.fr/2017LIL10164/document.

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La compréhension du comportement des actinides dans l’environnement est un enjeu important et très complexe en raison des nombreux phénomènes intervenant dans les processus chimiques. Parmi eux, nous pouvons citer la complexation, notamment via les fonctions carboxylates issues des substances humiques présentes dans les sols. En milieu aqueux, les actinides au degré d’oxydation IV sont très sensibles à l’hydrolyse impactant alors leur mobilité. Au cours de ce travail de thèse, nous avons étudié la réactivité de ces actinides(IV) (Th, U et Np) en présence de ligands organiques de type carboxyla

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31

Herman, Jacob Paul. "Ethylenediaminetetraacetate and nitrilotriacetate degradation by bacterium BNC1 biochemical characterization of the substrate uptake system and cloning of the entire EDTA-degrading gene cluster in Escherichia coli /." Online access for everyone, 2004. http://www.dissertations.wsu.edu/Dissertations/Summer2004/j%5Fherman%5F051904.pdf.

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32

Grabo, Jennifer. "Structural and Photochemical Properties of Fe(III) Complexes with Mixed Donor a-Hydroxy Acid Chelates." University of Cincinnati / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1447689157.

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33

Bernigaud, Virgile. "Etude de la fragmentation de molécules d'intérêt biologique isolées et nano-solvatées induite par collision avec des ions multichargés et des particules neutres." Caen, 2009. http://www.theses.fr/2009CAEN2078.

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Cette thèse est une étude de la fragmentation en phase gazeuse de molécules d’intérêt biologique soumises à des collisions avec des ions multichargés de basse énergie (énergie cinétique de quelques keV) et des atomes alcalins ou de gaz rare. L’objectif est d’étudier les processus physique qui conduisent à la dissociation de ces systèmes soumis à une excitation électronique intense. Afin de mettre en évidence les propriétés intrinsèques de certaines biomolécules (porphyrines et acides aminés), des expériences sur des systèmes isolés ont été effectuées. Les résultats obtenus rendent compte de la

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34

Ries, Michel. "Synthese et reactivite de clusters heterometalliques contenant le ligand assembleur ph : :(2)pch::(2)pph::(2)." Université Louis Pasteur (Strasbourg) (1971-2008), 1987. http://www.theses.fr/1987STR13208.

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35

Dutartre, Mathieu. "Oxydes de phosphines secondaires P-chirogéniques : nouvelle synthèse stéréosélective et applications." Thesis, Dijon, 2015. http://www.theses.fr/2015DIJOS067/document.

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Une nouvelle synthèse stéréosélective d’acides phosphineux-borane est décrite par hydrolyse d’aminophosphines borane préparées par réaction d'organolithiens sur un complexe d'oxazaphospholidine-borane dérivé de l'éphédrine. Par réaction avec un acide fort, ces acides phosphineux-borane conduisent aux oxydes de phosphines secondaires P-chirogéniques correspondants avec de très bons rendements (90%) et rétention complète de la configuration sur l'atome de phosphore. Les oxydes de phosphines secondaires ont été utilisés en catalyses d'hydrogénation et de Heck asymétriques par des complexes de rho

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36

Kollipost, Franz. "Schwingungsdynamik in O−H···O-verbrückten Aggregaten: FTIR-Spektroskopie vom Nah- bis zum Ferninfraroten." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2015. http://hdl.handle.net/11858/00-1735-0000-0023-9644-9.

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Uwaha, Makio. "Simple Models for Chirality Conversion of Crystals and Molecules by Grinding." The Physical Society of Japan, 2008. http://hdl.handle.net/2237/13865.

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38

George, Kory. "Induction of the qa-y and qa-1F Genes in Neurospora crassa at Differing Times of Quinic Acid Exposure." Youngstown State University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1463693611.

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39

Duke, Jamie L. "Structural analysis of the EGR family of transcription factors : templates for predicting protein-DNA interactions /." Link to online version, 2006. https://ritdml.rit.edu/dspace/handle/1850/2296.

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40

Allen, Katie. "Protein Profiling of Wild-type Neurospora crassa Grown on Various Carbon Sources." Youngstown State University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=ysu1299521068.

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41

Mager-Maury, Christophe. "Etude théorique de l'effet des propriétés acido-basiques de l'alumine-gamma sur la réactivité de nano-agrégats métalliques." Phd thesis, Ecole normale supérieure de lyon - ENS LYON, 2011. http://tel.archives-ouvertes.fr/tel-00682734.

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L'objectif de ce travail de thèse est la compréhension de l'impact des propriétés acido-basiques des supports oxydes sur l'interaction métal-support ainsi que les effets du milieu réactionnel sur les propriétés structurales, électroniques, thermodynamique et réactives des catalyseurs métalliques hyper-dispersés. Le catalyseur modèle choisi est un agrégat monométallique de platine déposé sur alumine qui est la référence des études fondamentales pour permettre des progrès dans la compréhension de ce système complexe. La mise en œuvre de calculs dans le formalisme de la théorie de la fonctionnell

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42

Lee, Sunhee, and Sunhee Lee. "Characterization of a major cluster of genes involved in nitrogen fixation and another required for indole-3-acetic acid biosynthesis in the sugarcane endophyte, Acetobacter diazotrophicus." Diss., The University of Arizona, 2001. http://hdl.handle.net/10150/279953.

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Acetobacter diazotrophicus is a true endophyte of sugarcane and is often found in plants grown in agricultural areas of low nitrogen fertilizer input. Results from our laboratory, using mutant strains of A. diazotrophicus unable to fix nitrogen, have shown that there are two beneficial effects of A. diazotrophicus on sugarcane: one dependent on nitrogen fixation, and the other independent of nitrogen fixation. A plant growth promoting substance like indole-3-acetic acid (IAA) may represent the latter effect that accounts for improved plant growth. My first project was to characterize the genes

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43

Chi, Xiuling. "BIOSYNTHETIC PATHWAY OF THE AMINORIBOSYL COMPONENT OF LIPOPEPTIDYL NUCLEOSIDE ANTIBIOTICS." UKnowledge, 2013. http://uknowledge.uky.edu/pharmacy_etds/23.

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Several lipopeptidyl nucleoside antibiotics that inhibit bacterial translocase I (MraY) involved in peptidoglycan cell wall biosynthesis contain an aminoribosyl moiety, an unusual sugar appendage in natural products. A-90289 and muraminomicin are the two representative antibiotics that belong to this family. Bioinformatic analysis of the biosynthetic A-90289 gene clusters revealed that five enzymes are likely involved in the assembly and attachment of the aminoribosyl unit. These enzymes of A-90289 are functionally assigned by in vitro characterization. The results reveal a unique ribosylation

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44

Dhuvad, Pratikkumar. "FIRST-PRINCIPLES STUDIES OF FERROELECTRIC PROPERTIES IN ORGANIC CRYSTAL AND PEROVSKITE SUPERLATTICES." Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/524696.

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Physics<br>Ph.D.<br>This thesis discusses structural and ferroelectric properties of two well-known classes of materials, perovskite oxides and Hydrogen bonded ferroelectrics, using first-principles calculations. Certain aspects of first principles calculations are central to the problems presented in this thesis. Such as the ability to calculate polarization based on the modern theory of polarization and calculation of ferroelectric property under finite electric displacement field. Therefore, these fundamental theoretical approaches are discussed following an opening section on the basic met

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Bernigaud, Virgile. "Étude de la fragmentation de molécules d'intérêt biologique isolées et nano-solvatées induite par collision avec des ions multichargés et des particules neutres." Phd thesis, Université de Caen, 2009. http://tel.archives-ouvertes.fr/tel-00461627.

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Cette thèse est une étude de la fragmentation en phase gazeuse de molécules d'intérêt biologique soumises à des collisions avec des ions multichargés de basse énergie (énergie cinétique de quelques keV) et des atomes alcalins ou de gaz rare. L'objectif est d'étudier les processus physique qui conduisent à la dissociation de ces systèmes soumis à une excitation électronique intense. Afin de mettre en évidence lespropriétés intrinsèques de certaines biomolécules (porphyrines et acides aminés), des expériences sur des systèmes isolés ont été effectuées. Les résultats obtenus rendent compte de la

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Lebigot, Elise. "Exploration d'anomalies mitochondriales dans les fibroblastes de patients atteints de déficit dans les voies de biogenèse des centres fer-soufre ou de synthèse de l'acide lipoïque." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLS027.

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Le but de cette thèse est d’étudier les modifications biochimiques mitochondriales liées à un défaut de lipoylation des protéines dans les fibroblastes de 14 patients. Ces patients sont porteurs d’une mutation dans un gène codant une des protéines impliquées soit dans la synthèse de l’acide lipoïque (LIPT1, LIPT2) soit dans la voie de biogenèse des centres Fe-S mitochondriale (FDX1L, ISCA1, ISCA2, IBA57, NFU1, BOLA3). La voie de biogenèse des centres Fe-S est nécessaire à la maturation des protéines Fe-S mitochondriales, dont la lipoic acid synthase (LIAS).Ces travaux ont permis d’étudier nota

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Chrysostomou, Charalambos. "Characterisation and classification of protein sequences by using enhanced amino acid indices and signal processing-based methods." Thesis, De Montfort University, 2013. http://hdl.handle.net/2086/9895.

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Protein sequencing has produced overwhelming amount of protein sequences, especially in the last decade. Nevertheless, the majority of the proteins' functional and structural classes are still unknown, and experimental methods currently used to determine these properties are very expensive, laborious and time consuming. Therefore, automated computational methods are urgently required to accurately and reliably predict functional and structural classes of the proteins. Several bioinformatics methods have been developed to determine such properties of the proteins directly from their sequence in

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Dickerson, Cynthia Rose. "USING THE QBEST EQUATION TO EVALUATE ELLAGIC ACID SAFETY DATA: GENERATING A QNOAEL WITH CONFIDENCE LEVELS FROM DISPARATE LITERATURE." UKnowledge, 2018. https://uknowledge.uky.edu/pharmacy_etds/94.

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QBEST, a novel statistical method, can be applied to the problem of estimating the No Observed Adverse Effect Level (NOAEL or QNOAEL) of a New Molecular Entity (NME) in order to anticipate a safe starting dose for beginning clinical trials. The NOAEL from QBEST (called the QNOAEL) can be calculated using multiple disparate studies in the literature and/or from the lab. The QNOAEL is similar in some ways to the Benchmark Dose Method (BMD) used widely in toxicological research, but is superior to the BMD in some ways. The QNOAEL simulation generates an intuitive curve that is comparable to the d

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Bruley, Apolline. "Exploitation de signatures des repliements protéiques pour décrire le continuum ordre/désordre au sein des protéomes." Electronic Thesis or Diss., Sorbonne université, 2022. http://www.theses.fr/2022SORUS474.

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Une fraction significative des protéomes reste non annotée, laissant inaccessible une partie du répertoire fonctionnel de la vie, incluant des innovations moléculaires ayant une valeur thérapeutique ou environnementale. Le manque d'annotation fonctionnelle est en partie dû aux limites des approches actuelles pour la détection de relations cachées, ou à des caractéristiques spécifiques telles que le désordre. L'objectif de ma thèse a été de développer des approches méthodologiques reposant sur les signatures structurales des domaines repliés, afin de caractériser plus avant les séquences protéi

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Merkert, Christine [Verfasser], and Gereon [Akademischer Betreuer] Niedner-Schatteburg. "Metal cluster aggregates of the composition Fen+/, Con+/-, Nin+/- and [ConMm]+/- (M: Au, Rh and Pt) as model systems for catalytic C-H activation and structural determination of ionic dicarboxylic acids as model system for intramolecular hydrogen bonding / Christine Merkert. Betreuer: Gereon Niedner-Schatteburg." Kaiserslautern : Technische Universität Kaiserslautern, 2014. http://d-nb.info/1051310377/34.

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