Estatística não-extensiva aplicada ao cálculo do calor específico eletrônico em estruturas quasiperiódicas

Systems whose spectra are fractals or multifractals have received a lot of attention in recent years. The complete understanding of the behavior of many physical properties of these systems is still far from being complete because of the complexity of such systems. Thus, new applications and new methods of study of their spectra have been proposed and consequently a light has been thrown on their properties, enabling a better understanding of these systems. We present in this work initially the basic and necessary theoretical framework regarding the calculation of energy spectrum of elementary excitations in some systems, especially in quasiperiodic ones. Later we show, by using the Schr¨odinger equation in tight-binding approximation, the results for the specific heat of electrons within the statistical mechanics of Boltzmann-Gibbs for one-dimensional quasiperiodic systems, growth by following the Fibonacci and Double Period rules. Structures of this type have already been exploited enough, however the use of non-extensive statistical mechanics proposed by Constantino Tsallis is well suited to systems that have a fractal profile, and therefore our main objective was to apply it to the calculation of thermodynamical quantities, by extending a little more the understanding of the properties of these systems. Accordingly, we calculate, analytical and numerically, the generalized specific heat of electrons in one-dimensional quasiperiodic systems (quasicrystals) generated by the Fibonacci and Double Period sequences. The electronic spectra were obtained by solving the Schr¨odinger equation in the tight-binding approach. Numerical results are presented for the two types of systems with different values of the parameter of nonextensivity q

Propriedades termo-eletrônicas da molécula do DNA

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Transporte eletrônico e propriedades termodinâmicas de nanobiomoléculas

We use a tight-binding formulation to investigate the transmissivity and the currentvoltage (I_V) characteristics of sequences of double-strand DNA molecules. In order to reveal the relevance of the underlying correlations in the nucleotides distribution, we compare theresults for the genomic DNA sequence with those of arti_cial sequences (the long-range correlated Fibonacci and RudinShapiro one) and a random sequence, which is a kind of prototype of a short-range correlated system. The random sequence is presented here with the same _rst neighbors pair correlations of the human DNA sequence. We found that the long-range character of the correlations is important to the transmissivity spectra, although the I_V curves seem to be mostly inuenced by the short-range correlations. We also analyze in this work the electronic and thermal properties along an _-helix sequence obtained from an _3 peptide which has the uni-dimensional sequence (Leu-Glu-Thr- Leu-Ala-Lys-Ala)3. An ab initio quantum chemical calculation procedure is used to obtain the highest occupied molecular orbital (HOMO) as well as their charge transfer integrals, when the _-helix sequence forms two di_erent variants with (the so-called 5Q variant) and without (the 7Q variant) _brous assemblies that can be observed by transmission electron microscopy. The di_erence between the two structures is that the 5Q (7Q) structure have Ala ! Gln substitution at the 5th (7th) position, respectively. We estimate theoretically the density of states as well as the electronic transmission spectra for the peptides using a tight-binding Hamiltonian model together with the Dyson's equation. Besides, we solve the time dependent Schrodinger equation to compute the spread of an initially localized wave-packet. We also compute the localization length in the _nite _-helix segment and the quantum especi_c heat. Keeping in mind that _brous protein can be associated with diseases, the important di_erences observed in the present vi electronic transport studies encourage us to suggest this method as a molecular diagnostic tool

Determinação de motivos de ligação à quitina em vicilinas de Canavalia ensiformis e Vigna unguiculata através de métodos in silico e relação com suas toxicidades para o bruquídeo Callosobruchus maculatus (Coleoptera:Bruchidae)

Chitin is an important structural component of the cellular wall of fungi and exoskeleton of many invertebrate plagues, such as insects and nematodes. In digestory systems of insects it forms a named matrix of peritrophic membrane. One of the most studied interaction models protein-carbohydrate is the model that involves chitin-binding proteins. Among the involved characterized domains already in this interaction if they detach the hevein domain (HD), from of Hevea brasiliensis (Rubber tree), the R&R consensus domain (R&R), found in cuticular proteins of insects, and the motif called in this study as conglicinin motif (CD), found in the cristallography structure of the β-conglicinin bounded with GlcNac. These three chitin-binding domains had been used to determine which of them could be involved in silico in the interaction of Canavalia ensiformis and Vigna unguiculata vicilins with chitin, as well as associate these results with the WD50 of these vicilins for Callosobruchus maculatus larvae. The technique of comparative modeling was used for construction of the model 3D of the vicilin of V. unguiculata, that was not found in the data bases. Using the ClustalW program it was gotten localization of these domains in the vicilins primary structure. The domains R&R and CD had been found with bigger homology in the vicilins primary sequences and had been target of interaction studies. Through program GRAMM models of interaction ( dockings ) of the vicilins with GlcNac had been gotten. The results had shown that, through analysis in silico, HD is not part of the vicilins structures, proving the result gotten with the alignment of the primary sequences; the R&R domain, although not to have structural similarity in the vicilins, probably it has a participation in the activity of interaction of these with GlcNac; whereas the CD domain participates directly in the interaction of the vicilins with GlcNac. These results in silico show that the amino acid number, the types and the amount of binding made for the CD motif with GlcNac seem to be directly associates to the deleterious power that these vicilins show for C. maculatus larvae. This can give an initial step in the briefing of as the vicilins interact with alive chitin in and exert its toxic power for insects that possess peritrophic membrane

Propriedades antioxidante, anti-hemostástica e antiproliferativa de galactanas sulfatadas da alga vermelha hypnea musciformis (wulfen) j. V. Lamouroux

Marine algae are one of the major sources of biologic compounds. In extracellular matrix of these organisms there are sulfated polysaccharides that functions as structural components and provides protection against dehydration. The fraction 1.0 (F1.0) rich in sulfated galactans obtained from red seaweed Hypnea musciformis was physicochemical characterized and evaluated for pharmacologic activity through antioxidant activity, cytotoxic action on erythrocytes, anticoagulant, stimulatory action under antithrombotic heparan sulfate synthesis and their effects on cell proliferation and cycle cell progression. The main components of F1.0 were carbohydrates (49.70 ± 0.10%) and sulfate (44.59 ± 0.015%), presenting phenolic compounds (4.79 ± 0.016%) and low protein contamination (0.92 ± 0.001%). Fraction 1.0 showed polidisperse profile and signs in infrared analysis in 1262, 1074 and 930, 900 and 850 attributed to sulfate esters S=O bond, presence of a 3,6- anidrogalactose C-O bond, non-sulfated β-D-galactose and a C-O-SO4 bond in galactose C4, respectively. The fraction rich in sulfated galactans exhibited strong antioxidant action under lipid peroxidation assay with IC50 of 0.003 mg/mL. Besides the inhibition of hemolysis induced by H2O2 in erythrocytes treated with F1.0, this fraction did not promote significant cytotoxity under erythrocytes membranes. F1.0 exhibited low anticoagulant activity causing moderate direct inhibition of enzimatic activity of thrombin. This fraction promoted stimulation around of 4.6 times on this synthesis of heparan sulfate (HS) by rabbit aortic endothelial cells (RAEC) in culture when was compared with non treated cells. The fraction of this algae displayed antiproliferative action under RAEC cells causing incresing on cell number on S fase, blocking the cycle cell progression. Thus F1.0 presented cytostatic and no cytotoxic action under this cell lineage. These results suggest that F1.0 from H. musciformis have antioxidant potential which is a great effect for a compound used as food and in food industry which could be an alternative to food industry to prevent quality decay of lipid containing food due to lipid peroxidation. These polysaccharides prevent the lipid peroxidation once the fraction in study exhibited strong inhibitory action of this process. Furthermore that F1.0 present strong antithrombotic action promoting the stimulation of antithrombotic HS synthesis by endothelial cells, being important for thrombosis preventing, by its inhibitory action under reactive oxygen species (ROS) in some in vitro methods, being involved in promotion of hypercoagulability state.

Caracterização estrutural e avaliação das atividades farmacológicas da fucana B extraída da alga Dictyota menstrualis

Seaweeds are a major source of biologically active compounds . In the extracellular matrix of these organisms are sulfated polysaccharides that functions as structural components preventing it against dehydration. The fraction 0.9 (FucB) rich in sulfated fucans obtained from brown seaweed Dictyota menstrualis was chemical characterized and evaluated for pharmacological activity by testing anticoagulant activity, stimulatory action on the synthesis of an antithrombotic heparan sulfate, antioxidant activity and its effects in cell proliferation. The main components were FucB carbohydrates (49.80 ± 0.10 %) and sulfate (42.30 ± 0.015 %), with phenolic compounds ( 3.86 ± 0.016 %) and low protein contamination ( 0.58 ± 0.001 % ) . FucB showed polydisperse profile and analysis of signals in the infrared at 1262, 1074 and 930 cm -1 and 840 assigned to S = O bonds sulfate esters , CO bond presence of 3,6- anhydrogalactose , β -D- galactose non- sulfated sulfate and the axial position of fucose C4 , respectively. FucB exhibited moderate anticoagulant activity , the polysaccharides prolonged time (aPTT ) 200 ug ( > 90s ) partial thromboplastin FucB no effect on prothrombin time (PT), which corresponds to the extrinsic pathway of coagulation was observed. This stimulation promoted fraction of about 3.6 times the synthesis of heparan sulfate (HS) by endothelial cells of the rabbit aorta ( RAEC ) in culture compared with cells not treated with FucB . This has also been shown to compete for the binding site with heparin. The rich fraction sulfated fucans exhibited strong antioxidant activity assays on total antioxidant (109.7 and 89.5 % compared with BHT and ascorbic acid standards ) , reducing power ( 71 % compared to ascorbic acid ) and ferric chelation ( 71 , comparing with 5 % ascorbic acid). The fraction of algae showed cytostatic activity on the RAEC cells revealed that the increase of the synthesis of heparan sulfate is not related to proliferation. FucB showed antiproliferative action on cell lines modified as Hela and Hep G2 by MTT assay . These results suggest that FucB Dictyota menstrualis have anticoagulant , antithrombotic , antioxidant potential as well as a possible antitumor action, promoting the stimulation of the synthesis of antithrombotic HS by endothelial cells and is useful in the prevention of thrombosis, also due to its inhibitory action on species reactive oxygen ( ROS ) in some in vitro systems , being involved in promoting a hypercoagulable state

Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Micropartículas de poli (ácido lático-co-ácido glicólico) obtidas por spray drying para a liberação prolongada de metotrexato

Methotrexate (MTX) is a drug used in the chemotherapy of some kind of cancers, autoimmune diseases and non inflammatory resistant to corticosteroids uveits. However, the rapid plasmatic elimination limits its therapeutic success, which leads to administration of high doses to maintain the therapeutic levels in the target tissues, occurring potential side effects. The aim of this study was to obtain spray dried biodegradable poly-lactic acid co-glycolic acid (PLGA) microparticles containing MTX. Thus, suitable amounts of MTX and PLGA were dissolved in appropriate solvent system to obtain solutions at different ratios drug/polymer (10, 20, 30 and 50% m/m). The physicochemical characterizing included the quantitative analysis of the drug using a validate UV-VIS spectrophotometry method, scanning electron microscopy (SEM), infrared spectrophotometry (IR), thermal analyses and X-ray diffraction analysis. The in vitro release studies were carried out in a thermostatized phosphate buffer pH 7.4 (0.05 M KH2PO4) medium at 37°C ± 0.2 °C. The in vitro release date was subjected to different kinetics release models. The MTX-loaded PLGA microparticles showed a spherical shape with smooth surface and high level of entrapped drug. The encapsulation efficiency was greater then 80%. IR spectroscopy showed that there was no chemical bond between the compounds, suggesting just the possible occurrence of hydrogen bound interactions. The thermal analyses and X-ray diffraction analysis shown that MTX is homogeneously dispersed inside polymeric matrix, with a prevalent amorphous state or in a stable molecular dispersion. The in vitro release studies confirmed the sustained release for distinct MTX-loaded PLGA microparticles. The involved drug release mechanism was non Fickian diffusion, which was confirmed by Kornmeyer-Peppas kinetic model. The experimental results demonstrated that the MTX-loaded PLGA microparticles were successfully obtained by spray drying and its potential as prolonged drug release system.

A trajetória dos movimentos socioambientais em Sergipe : personagens, instituições e estratégias de comunicação

The research aimed to study the emergence, role, and the possibilities of environmental movements in Sergipe, running through an analysis of the period between 1983 and 2011. This goal has been guided by the core issue of research, which was to analyze the relationship between the mission, structure and action of environmental organizations in Sergipe. The research arose from the need to map and critically evaluate the environmental movement in Sergipe. The methodological procedures focused on the literature search, survey papers in Sergipe a time gap of 28 years, detailed analysis of nine "movements" and selected in-depth interviews, semi-structured interviews with dozens of social actors involved in the area. In conclusion, we observed that environmentalism in Sergipe, from its inception, was associated with recovery of consciousness regarding the environment, to combat local problems of degradation, and the search for legitimacy of public opinion. Although the environmental movement have been, at times, the attention of mass media, the movement failed to leave the niche and achieve a more representative portion of society. You can still see the deep relationship between the profile of environmental leaders, capital strength and the practical results of the environmental actions and finally, it was observed that the action of the movements has much stronger bond with the relationship of the organization and its main leaders with the other "environmentalist," than with the structure and mission of the institution

Uma visita ao universo matemático de Lewis Carrol e o (re)encontro com sua lógica do nonsense

Notable mathematics teacher, Lewis Carroll, pseudonym of Charles Lutwidge Dodgson (1832-1898), made the mixture of mathematics with literature a ludic environment for learning that discipline. Author of Alice s Adventures In Wonderland and its sequel Alice Through The Looking Glass, he eventually created a real and complex universe which uses what we call the logic of the nonsense as an element to motivate the development of mathematical thinking of the reader, taking it as well, learn by establishing a link between the concrete (mathematics) and the imaginary (their universe). In order to investigate and discuss the educational potential of their works and state some elements that can contribute to a decentralized math education from the traditional method of following the models and decorate formulas, we visited his works based on the studies of archeology of knowledge (FOUCAULT, 2007), the rational thought and symbolic thinking (VERGANI, 2003) and about the importance of stories and narratives to the development of human cognition (FARIAS, 2006). Through a descriptive, analytical study, we used the literary construction and presented part of our study in form of a mathematical novel, to give the mathematical school a particular charm, without depriving it of its basics properties as discipline and content. Our study showed how the works of Carroll have a strong didactic element that can deploy in various activities of study and teaching for mathematics classes

Retratos da dignidade: negros do riacho: identidade educação fotografia (2005-2007)

Portraits de la Dignité: Noirs du Riacho (2005-2006) analyse le Projet Dignité, comme un produit publicitaire du gouverne du Rio Grande do Norte, à travers de trois voie: l éducation; l identité; la propagande publicitaire. Notre regard a été dirigé vers les images écrites, parlés et photografiées pour meilleur comprendre comme la communauté des Noirs du Riacho, a été incorporer a polítique d égalité de races proposé par les gouvernes Municipal, de l État, et Fédéral, tout em transformant la communauté en produit publicitaire du gouverne. Entre une partie et l outre on a enregistrés des questions sur l identité, plus particulierment la (des)constrution identitaire tout en s appuyant dans le rôle de la langage publicitaire, que em utilisand les richeses de ses techniques, montre le Riacho et le peuple dans la exposition etno-photogaphique Portraits de la Dignité. Ainsi, c est important comprendre la divulgation du Projet Dignité, appuyer dans la propragande de l image des personnages du Riacho divulguées dans la presse locale. Cette problematique, nos conduit a controverser des questions três anciennes par rapports aux discriminations contre les négres, ainsi comme la façon que le gouvernement en la période analysé, s engage en la problematique des communautés restantes de quilombolas dans l État du Rio Grande do Norte. Au choisir la communauté du Riacho pour développer sa politique d action affirmative l État place le Riacho comme laboratoire sociale , en cette contexte nous cherchons à travers des analyses des documents officiels, thèses, recherches bibliografiques et de champs, bien comme de matériel journalistique et publicitaire, révéler les messages véhiculés dans la presse locale sur des questions proposés par cette étude. Pour développer l étude nous appuyons metodologicament en la recherche qualitative, sans perdre de vue l analyse critique des contenus, vu que les sujets en étude ne doive pas être analyser basé en un unique point de vue. Ainsi, nous pensons ne pas fermer la question, mas ouvrir l outres pour permettre meilleur débattre la liason chaque jour plus fort entre la publicité e l action gouvernamentale, en ce qui est relatif aux usages de l image photografique

Fraturas e caminhos ótimos na rede de Barabasi-Albert

Following the study of Andrade et al. (2009) on regular square lattices, here we investigate the problem of optimal path cracks (OPC) in Complex Networks. In this problem we associate to each site a determined energy. The optimum path is defined as the one among all possible paths that crosses the system which has the minimum cost, namely the sum of the energies along the path. Once the optimum path is determined, at each step, one blocks its site with highest energy, and then a new optimal path is calculated. This procedure is repeated until there is a set of blocked sites forming a macroscopic fracture which connects the opposite sides of the system. The method is applied to a lattice of size L and the density of removed sites is computed. As observed in the work by Andrade et al. (2009), the fractured system studied here also presents different behaviors depending on the level of disorder, namely weak, moderated and strong disorder intensities. In the regime of weak and moderated disorder, while the density of removed sites in the system does not depend of the size L in the case of regular lattices, in the regime of high disorder the density becomes substantially dependent on L. We did the same type of study for Complex Networks. In this case, each new site is connected with m previous ones. As in the previous work, we observe that the density of removed sites presents a similar behavior. Moreover, a new result is obtained, i.e., we analyze the dependency of the disorder with the attachment parameter m

Não vício assintótico, consistência forte e uniformemente forte de estimadores do tipo núcleo para dados direcionais sobre uma esfera unitária k-dimensional

In this work we studied the asymptotic unbiasedness, the strong and the uniform strong consistencies of a class of kernel estimators fn as an estimator of the density function f taking values on a k-dimensional sphere

Estudo teórico QTAIM e DFT dos compostos de coordenação: efeito quelato, titanocenos e ligação química

This work is a study of coordination compounds by quantum theory of atoms in molecules (QTAIM), based on the topological analysis of the electron density of molecular systems, both theoretically and experimentally obtained. The coordination chemistry topics which were studied are the chelate effect, bent titanocene and chemical bond in coordination complexes. The chelate effect was investigated according to topological and thermodynamic parameters. The exchange of monodentate ligands on polydentate ligands from same transition metal increases the stability of the complex both from entropy and enthalpy contributions. In some cases, the latter had a higher contribution to the stability of the complex in comparison with entropy. This enthalpic contribution is explained according to topological analysis of the M-ligand bonds where polidentate complex had higher values of electron density of bond critical point, Laplacian of electron density of bond critical point and delocalization index (number of shared electrons between two atoms). In the second chapter, was studied bent titanocenes with bulky cyclopentadienyl derivative π-ligand. The topological study showed the presence of secondary interactions between the atoms of π-ligands or between atoms of π-ligand and -ligand. It was found that, in the case of titanocenes with small difference in point group symmetry and with bulky ligands, there was an nearly linear relationship between stability and delocalization index involving the ring carbon atoms (Cp) and the titanium. However, the titanocene stability is not only related to the interaction between Ti and C atoms of Cp ring, but secondary interactions also play important role on the stability of voluminous titanocenes. The third chapter deals with the chemical bond in coordination compounds by means of QTAIM. The quantum theory of atoms in molecules so far classifies bonds and chemical interactions in two categories: closed shell interaction (ionic bond, hydrogen bond, van der Waals interaction, etc) and shared interaction (covalent bond). Based on topological parameters such as electron density, Laplacian of electron density, delocalization index, among others, was classified the chemical bond in coordination compounds as an intermediate between closed shell and shared interactions

Avaliação do potencial mutagênico da água do açude de Lucrécia (RN- Brasil): um enfoque na relação saúde e ambiente

The water quality of many reservoirs in the world has been reduced due to percolation of contaminants to water, which can have natural or anthropogenic origin, increasing the level of genotoxic compounds in aquatic ecosystems. This fact has contributed to the reduction of environmental quality, and commitment the health of living beings that inhabit these ecosystems, including the human population. In this backdrop of reduced water quality, is the Lucrecia dam, which is a major surface water reservoirs by volume of semi-arid region of Rio Grande do Norte, and that has shown contamination by heavy metals, cyanobacteria toxic and the natural presence of Radon. The population that use this source has been showing high rates of cancer, popularly associated with the consumption of this water, with a prevalence about three times higher compared to the whole state of Rio Grande do Norte. Based on this, the present study aimed to evaluate the mutagenic potencial of surface water from the Lucrecia dam, using the Micronucleus Test in Tradescantia pallida (Trad-MN) and in human peripheral blood lymphocytes (CBMN) assay, as well as identify the concentrations of some heavy metals in this water. Water samples were collected on a dry season and a rainy season, in two distinct points. Moreover, in order to bring a completely view about the relationship of man-health-environment in this local, through the knowledge of knowing / acting environmental from residents of Lucrecia, and the use and perceptions they have about the dam of your city, a study of Environmental Perception was carried out with local residents. The results obtained for the both micronucleus test, showed significant results for the three points analyzed. The strongest mutagenic effect was observed in the dry season for both assays. Chemical analyses detected an increase of heavy metal levels in different points and season above the maximum allowed by legislation. Regarding the study of Environmental Perception with local residents, it was observed the knowledge of the environment that the residents have, as well as the strong ties and perceptions with the dam of the city. Thus, the combination of these two aspects (the genetic toxicity tests conducted in the dam together with analysis of environmental perception with the residents of Lucrecia) allowed to draw a more complete diagnosis on the local situation