Made available in DSpace on 2015-03-13T17:08:28Z (GMT). No. of bitstreams: 1 CamilaA_DISSERT_1-52.pdf: 4763596 bytes, checksum: 04aa5b36a81ca3019e267dac640c6e31 (MD5) Previous issue date: 2010-02-25 / The Araripe Basin is located over Precambrian terrains of the Borborema Province, being part of Northeast Brazil inner basins. Its origin is related to the fragmentation of the Gondwana supercontinent and consequently opening of South Atlantic during early Cretaceous. The basin has a sedimentary infill encompassing four distinct evolution stages, comprising Paleozoic syneclisis, pre-rift, rift and post-rift. The target of this study comprises the post-rift section of the basin focusing deformational styles which affect evaporates from Ipubi Member of the Santana Formation, which is composed by gypsum and anidrite layers interbedded with shales. These units occur widespread across the basin. In the central part of the basin, near Nova Olinda-Santana do Cariri, evaporites are affected by an essentialy brittle deformation tipified by fibrous gypsum filled fractures, cutting massive layers of gypsum and anidrite. Veins with variable orientations and dips are observed in the region distributed over three main populations: i) a dominant NWSE with shallow to moderate NE dipping population, consisting of gypsum filled veins in which fibers are normal to vein walls; i) NE-SW veins with moderate SE dips containing subhorizontal growth fibers; and iii) N-S veins with shallow E-W dips with fibers oblique to vein walls. In the west portion of the basin, near Trindade-Ipubi-Araripina towns, evaporate layers are dominantly constituted by gypsum/anidrite finely stratified, showing a minor density of veins. These layers are affected by a unique style of deformation, more ductile, typified by gentle to open horizontal normal folding with several tens of meters length and with double plunging NW-SE or NE-SW hinges, configuring domic features. In detail, gypsum/anidrite laminae are affected by metre to decimeter scale close to tight folding, usually kinked, with broken hinges, locally turning into box folds. Veins show NE-SW main directions with shallow NE dips, growth fibers are parallel to vein walls, constituting slickenfibers. This region is marked by faults that affect Araripina Formation with NW-SE, NE-SW and E-W directions. The main structural styles and general orientations of structures which affected the post-rift section of Araripe Basin yielded important kinematic information analysis which led us to infer a E-W to NE-SW extension direction to the northeastern part of the Basin, whereas in the southeastern part, extension occurred in N-S direction. Thus, it was possible to determine a regional kinematic setting, through this analysis, characterizing a NE-SW to ENE-WSW system for the post-rift section, which is compatible with the tension settings for the Sout American Plate since Albian. Local variations at the fluid pressure linked (or not) to sedimentary overload variation define local tension settings. This way, at the northeastern portion of the basin, the post-rift deformation was governed by a setting which ? 1 is sub-horizontal trending NE-SW and, ? 3 is sub-vertical, emphasizing a reverse fault situation. At the southwestern portion however there was characterized a strike slip fault setting, featuring ? 1 trending ENEWSW and ?3 trending NNW-SSE / A Bacia do Araripe est? inserida sobre os terrenos pr?-cambrianos da Prov?ncia Borborema, fazendo parte das bacias interiores do Nordeste do Brasil. Sua origem est? relacionada ? fragmenta??o do supercontinente Gondwana e consequente abertura do Atl?ntico Sul durante o Cret?ceo Inferior. Possuindo um preenchimento sedimentar que abrange quatro est?gios distintos de sua evolu??o, compreendendo as tectonossequ?ncias de Sin?clise Paleoz?ica, Pr?- Rifte, Rifte e P?s-Rifte. O objeto de estudo deste trabalho, compreende a se??o p?srifte da bacia, focando os estilos deformacionais que afetam os evaporitos do Membro Ipubi da Forma??o Santana, constitu?da por camadas de gipsita e anidrita intercaladas com folhelho, de ocorr?ncia abrangente em toda a Bacia do Araripe Na parte Norte da bacia, nas proximidades de Nova Olinda-Santana do Cariri os evaporitos s?o afetados por uma deforma??o essencialmente fr?gil, tipificada por fraturas preenchidas por gipsita fibrosa, recortando camadas de gipsita e anidrita geralmente maci?as. Na regi?o s?o observados veios com orienta??es e mergulhos bastante variados, distribuindo-se segundo tr?s popula??es principais: (i) uma com dire??o dominante NW-SE, com mergulhos suaves a moderados essencialmente para NE, geralmente preenchidos por gipsita cujas fibras disp?em-se ortogonalmente ?s paredes dos veios; (ii) veios NE-SW com mergulhos moderados para SE, contendo fibras de crescimento suborizontais; e (iii) veios N-S, com mergulhos suaves para E-W, cujas as fibras encontram-se obliquas ?s paredes desses veios. Na regi?o oeste da bacia, nas proximidades de Trindade-Ipubi-Araripina a camadas de evaporitos s?o dominantemente constitu?das por gipsita/anidrita finamente estratificada, apresentando uma densidade menor de veios. Essas camadas s?o afetadas por uma deforma??o peculiar, de car?ter mais d?ctil , tipificada por dobras horizontais, de perfil suave a aberto, com comprimento de onda de v?rias dezenas de metros, n?o raro apresentando charneiras com duplo caimento, com orienta??es NWSE ou NE-SW, constituindo fei??es d?micas. Em detalhe, as l?minas de gipsita/anidrita tamb?m s?o afetadas por dobras de escala m?trica a decim?trica, em geral de perfil fechado a apertado, muitas vezes apresentando estilo em kink (n?o ? raro nestes casos ocorrer ruptura da charneira), localmente constituindo dobras em caixa. Os veios (ocorrendo de forma mais rara) apresentam dire??es principais NE-SW, com mergulhos suaves para SE, as fibras de crescimento disp?em-se paralelamente ?s paredes dos veios, funcionando como slickenfibers. Est? regi?o ? marcada pelas falhas que afetam as rochas da Forma??o Araripina apresentando dire??es NW-SE, NE-SW e E-W. De posse das an?lises dos estilos e da orienta??o geral das estruturas que afetam a se??o p?s-rifte na Bacia do Araripe, atrav?s do m?todo dos diedros retos, foram obtidas informa??o importante quanto ? an?lise cinem?tica da deforma??o, possibilitando assim, definir os sentidos de transporte tect?nico predominantes e a infer?ncia do estado de paleotens?es que governou a instala??o das estruturas tect?nicas presentes. Sendo assim, foi poss?vel definir um regime cinem?tico regional, a partir desta an?lise, caracterizado a se??o p?s-rifte por um sistema de compress?o NE-SW a ENEWSW, regime este condizente com o que vem atuando na Placa Sul-Americana desde, pelo menos, o Albiano. Varia??es locais da press?o de fluidos somadas (ou n?o) a varia??es da sobrecarga sedimentar definem regimes cinem?ticos particulares. Assim, na por??o nordeste da bacia, a deforma??o p?s-rifte foi governada por um regime em que ?1 ? suborizontal e apresenta dire??o NE-SW, e ?3 ? subvertical, denotando um regime de falha inversa . J? na por??o sudoeste da Bacia do Araripe foi caracterizado um regime de falha transcorrente , apresentando ?1 na dire??o ENE-WSW e ?3 orientado segundo NNW-SSE

Comprendre la dynamique locale des protéines dans leur état natif (structure repliée etfonctionnelle) est essentiel pour comprendre leur dynamique globale et leur fonction biologique. Aucours de cette thèse, nous avons étudié la dynamique locale de plusieurs petites protéines enmesurant les fluctuations de sondes locales le long de la séquence d’acide aminé de ces protéines.Nous avons essayé de comprendre la dynamique de ces sondes locales, comment celles-ci serelaxaient entre leurs différentes conformations, comment leurs fluctuations étaient corrélées lesunes aux autres et comment peuvent-elles être reliées à la fonction biologique des protéines.Dans les trois premiers chapitres, nous introduisons les concepts du mouvement Browniende rotation libre, de la spectroscopie par Résonance Magnétique Nucléaire (RMN) et de ladynamique moléculaire (DM). Dans les chapitres 4 et 5, nous avons étudié la dynamique desliaisons amides de la chaine principale (backbone) des protéines sur leurs paysages d’énergie libre.Dans le chapitre 4, nous avons démontré que les fluctuations des liaisons amide dubackbone de la protéine VA3 sont décrites par une diffusion rotationnelle anormale plutôt que parune diffusion rotationnelle libre généralement utilisée pour interpréter les données RMN enrelaxation de spins et en couplage résiduel dipolaire. [...] Dans le chapitre 5, nous avons démontré la diffusion rotationnelle anormale de ces liaisons jusqu’à une échelle de temps de 100 ns en utilisant dix simulations de DM de 1 μs de la protéineUbiquitine. Nous avons aussi étudié la convergence des paramètres RMN extraits des trajectoiresde DM en fonction de leur durée. [...] Dans le chapitre 6, nous avons réalisé une l’étude de la corrélation entre les mouvements du backbone et des chaines latérales des protéines. [...] Dans la première partie du dernier chapitre de cette thèse, nous avons étudié l’évolution de la corrélation dynamique entre les chaines latérales et la chaine principale d’une protéine durant des évènements de dépliement/repliement. Pour cette étude préliminaire, nous avons utilisé unesimulation de DM d’un « ultra-fast folder » nommé Trp-cage réalisée à 380K. Nous avons confirméles résultats précédemment trouvés pour les protéines dans leur état natif. Nous avons observél’augmentation de la corrélation entre les séries temporelles yn(t) and δn(t) pendant un évènementde dépliement caractérisé par la sortie du tryptophane de sa cage. Un paramètre stérique s aégalement été défini afin de quantifier les intéractions des chaines latérales avec leurenvironnement. Dans une seconde partie de ce dernier chapitre, nous présentons une étudepréliminaire du dépliement d’un « downhill folder » nommé gpW sous contrainte d’une force. Pourcaractériser le dépliement de la protéine gpW, nous avons calculé les chemical shifts des atomes Cª et Hⁿ du backbone le long de sa séquence en fonction d’une coordonnée réactionnelle choisie comme étant la distance entre les Cª de résidus C- et N- terminaux. Nous avons démontré qu’il était difficile de discerner un comportement particulier à partir des tous les chemical shifts en fonction de la distance. Cependant, en moyennant la valeur des chemical shifts en sur tous lesrésidus de la protéine nous trouvons que l’évolution de cette valeur moyenne en fonction de ladistance permettait de décrire les évènements du dépliement de la protéine en fonction de lacoordonnée de réaction durant la simulation de DM / Understand the local dynamics of proteins in their native state, i.e. in their folded functionalstructure, is a prerequisite to understand their global dynamics and their biological function. In thepresent thesis, we investigated the local dynamics of several small proteins by recording thefluctuations of local probes along the amino-acid sequence of those proteins. We tried tounderstand the dynamics of the local probe, i.e. how they relax between their differentconformations, how their fluctuations are correlated to each other, how their fluctuations arerelated to the function of the proteins. In the first three chapters, we introduced the concepts of the free rotational Brownian motion, of the Nuclear Magnetic Resonance spectroscopy and of the Molecular Dynamics (MD)simulations. In chapters 4 and 5, we studied the dynamics of the backbone amide bonds of theproteins on their free-energy landscape. In chapter 4, we demonstrated that the fluctuations of the backbone amide bonds of the protein VA3 are described by a rotational anomalous diffusion rather than by a free rotationaldiffusion, as often assumed in the interpretation of the raw NMR-measured data (Spin relaxation(SR) data and Residual Dipolar Coupling (RDC) data. [...] In chapter 5, we demonstrated the anomalous diffusion of backbone amide bonds up to 100 ns by using ten MD trajectories of 1 μs of duration for the protein ubiquitin. We also studied the convergence of the NMR-derived parameters extracted from the MD trajectories in function of their duration. [...] In chapter 6, we addressed the question of the correlation between the motions of the side chains and main chain of a protein. [...] In the first part of the final chapter of the present thesis, we investigated the evolution of the correlation between the side-chain and the main-chain motions of a protein during unfolding/folding events. In this preliminary work, we used a single MD simulation of the ultrafast folder Trp-cage performed at 380 K. We confirmed the results found for proteins in theirnative state. We observed an increase of the correlation between the two time series yn(t) and δn(t) during an unfolding event characterized, here, by the exit of the TRP residue of its “cage”.A steric parameter s was also defined in order to quantify interactions of the amino-acid side chainwith its environment. In a second part of the last chapter, we present a preliminary study of theunfolding of the downhill folder gpW under a mechanical force. To characterized the unfolding ofgpW, we computed the chemical shift of the Cª and of the Hⁿ atoms along the amino-acidsequence of the protein in function of a reaction coordinate: the distance, rCªCª , between the Cª atoms of the N and C terminal residues. We demonstrated that it is hard to distinguish a typical behavior of all the chemical shift of all the residues along the amino-acid sequence in function of the distance rCªCª . However, by averaging the chemical shift over all the residues of the protein we found that the evolution of the average value of the chemical shift described the unfolding eventsof the protein during the MD simulations