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In deep-water reservoirs, predicting geometry of sedimentary bodies and distribution of facies become inefficient due to data limitations. Stratigraphic forward modelling (SFM) appears as an alternate geological modelling method. High uncertainty is related to definition of input parameters and calibration of the SFM models. This study assesses responses and respective sensitivities of models from the Morro do Chaves Formation (Sergipe/Alagoas Basin) by carrying out SFM multi-realizations. These assessments allow the evaluation and reduction of uncertainties to define input parameters capable of generating models more suitable to the data observed.

Background Microvascular myocardial perfusion defect (MPD) is frequent in chronic Chagas cardiomyopathy (CCC) and may be involved in the pathophysiologic process that leads to left ventricular systolic dysfunction (LVSD). However, there is scarcity of studies addressing the histopathological meaning of MPD in CCC and its correlation with endothelial activation. Purpose To investigate the correlations between MPD detected in vivo with functional and histopathological changes in the experimental model of CCC in hamsters. Methods 24 female Sirius hamsters were investigated 8-months after intraperitoneal infection with 3.5x104 trypomastigote forms of Y-strain of T. cruzi. All animals were submitted to rest high-resolution 99mTc-Sestamibi-SPECT myocardial perfusion scintigraphy and echocardiography in vivo. The area of MPD was assessed through the calculation of polar maps by using a dedicated software (MunichHeart®) and a 13-segments model of LV. After euthanasia, we performed a histopathological study of cardiac inflammation and fibrosis and mRNA expression for TNF-α and ICAM, for assessment of inflammation and endothelial activation, respectively. Results Most of the animals presented MPD, n=17 (71%), its extension ranging from 1.4 to 30.3% of LV surface. We observed lower values of LVEF in animals with MPD (38.5±11.2%) when compared with animals without MPD 48.4±9.1%, p=0.04) and a trend to higher intensity of myocardial inflammation (estimated by the number of mononuclear cells) in animals with MPD (540.4±153.6 cell/mm2) vs. without MPD (409.6±130.3 cell/mm2), p=0.09. In addition, animals with MPD presented a higher ICAM (0.02±0.01) expression when compared with animals without MPD (0.01±0.01, p=0.02). There was no difference between groups regarding the extent of fibrosis. The results of the regression and correlation analysis showed that individual values of MPD area presented negative correlation with LVEF (R=−0.6, p=0.001), with echocardiographic wall motion score index (WMSi, R=0.5, p=0.007), and with the number of mononuclear cells (R=0.5, p=0.01). Moreover, an analysis based on myocardial segments (n=312), showed that segments with MPD (n=54) in comparison to those without MPD (n=258) presented higher number of mononuclear cells (608±299.9 cell/mm2 and 478.3±201.1 cell/mm, respectively, p Conclusions MPD is a common finding in experimental model of CCC in hamsters and is correlated with inflammation, endothelial inflammatory activation, and systolic ventricular dysfunction. These results suggest that perfusion defects may be an in vivo surrogate marker for inflammation with potential translational implication for monitoring disease activity. Funding Acknowledgement Type of funding sources: Foundation. Main funding source(s): Fundação de Amparo à Pesquisa do Estado de São Paulo

O objetivo do presente estudo foi analisar o desempenho, amplitude do movimento da articulação do joelho, quadril e tornozelo, de ambas as idades, com a propósito de detectar a influência da faixa etária na execução desta tarefa. Participaram deste estudo 8 adolescentes do sexo masculinos destros divididos em 2 grupos. O G1 4 adolescentes com 12 anos. O G2 4 adolescentes com 15 anos. Todos os adolescentes efetuaram 3 chutes num alvo posicionado no meio do gol. Para o tratamento das imagens foi utilizado o software Skillspector. Após indicar as referências de calibragem e realizar a sincronização da câmera neste mesmo software. A faixa etária estabelecida para os 2 grupos desta pesquisa parece não sofrer interferências na coordenação do chute, não foi possível detectar alterações no nível de desempenho. Pode ser considerado que os alunos participantes desta pesquisa já possuem uma vivência motora nesta tarefa e apresentaram um nível de desempenho satisfatório na condição do chute com bola parada. Parece não haver muita influência na aproximação do ângulo do chute dos alunos isso parece estar ligado ao controle do movimento e não com a coordenação do chute.

The metal-organic framework (MOF) [Eu(DPA)(HDPA)] (where DPA is dipicolinic acid) has been previously reported as an efficient marker for gunshot residues (GSRs). Since this marker will be in contact with various shooters, industrial workers, and the environment, however, it is important to identify its toxicity. In this work, the oral and the inhalation acute toxicities of the MOF [Eu(DPA)(HDPA)] (also called R-Marker) were evaluated in young Wistar rats using Guidelines 423 (oral) and 436 (inhalation) from the Organisation for Economic Co-operation and Development (OECD). Animal behavior; body weight, water, and food intake; and organ weight, as well as biochemical parameters were evaluated in both evaluations. For the inhalation test, a concentration of 1 mg·L

We use Langevin dynamics simulations to model, at atomistic resolution, how various natively–knotted proteins are unfolded in repeated allosteric translocating cycles of the ClpY ATPase. We consider proteins representative of different topologies, from the simplest knot (trefoil 31), to the three–twist 52 knot, to the most complex stevedore, 61, knot. We harness the atomistic detail of the simulations to address aspects that have so far remained largely unexplored, such as sequence–dependent effects on the ruggedness of the landscape traversed during knot sliding. Our simulations reveal the combined effect on translocation of the knotted protein structure, i.e. backbone topology and geometry, and primary sequence, i.e. side chain size and interactions, and show that the latter can even dominate translocation hindrance. In addition, we observe that, due to the interplay between the knotted topology and intramolecular contacts, the transmission of tension along the peptide chain occurs very differently from homopolymers. Finally, by considering native and non–native interactions, we examine how the disruption or formation of such contacts can affect the translocation processivity and concomitantly create multiple unfolding pathways with very different activation barriers.

O objetivo do presente estudo foi analisar o desempenho, amplitude do movimento da articulacao do joelho, quadril e tornozelo, de ambas as idades, com a proposito de detectar a influencia da faixa etaria na execucao do chute no futsal. Participaram deste estudo 8 adolescentes do sexo masculinos, destros, divididos em 2 grupos experimentais. O primeiro grupo (G1) 4 adolescentes com 12 anos, ja o segundo grupo (G2) 4 adolescentes com 15 anos. Todos os participantes efetuaram 3 chutes num alvo posicionado no meio do gol. Para o tratamento das imagens foi utilizado o software Skillspector. A faixa etaria estabelecida para os 2 grupos desta pesquisa parece nao sofrer interferencias na coordenacao do chute, nao foi possivel detectar alteracoes no nivel de desempenho. Pode ser considerado que os alunos participantes desta pesquisa ja possuem uma vivencia motora nesta tarefa e apresentaram um nivel de desempenho satisfatorio na condicao do chute com bola parada. Parece nao haver muita influencia na aproximacao do angulo do chute dos alunos isso parece estar ligado ao controle do movimento e nao com a coordenacao do chute.

In this manuscript, we demonstrate the ability to control and electrochemically monitor nucleic acid conformation by inducing collapse of short, surface-bound nucleotides (7–28 nucleotides). More specifically, we monitored changes in 5’-electrode-bound DNA structure via changes in the faradaic current related to the reduction/oxidation of a 3’-terminal-appended redox molecule. Reversible DNA collapse was induced by cation condensation achieved by either reducing the dielectric permittivity of the interrogation solution or by the addition of multivalent cations such as the polyamine, spermidine (3(+)). Additionally, we find that while the change in electrochemical signal associated with surface bound DNA collapse is dependent on nucleic acid length and surface packing density, the solution conditions (e.g., dielectric permittivity) required for collapse remain constant. As such, we find that collapse of the short DNA strands occurs when the effective charge of the DNA backbone is ~73–89% neutralized by cations in solution/buffer, according to Manning’s theory on cation condensation.(1) This work provides new insight into the structure function relationship of surface-bound nucleic acids and how this is manifested into electrochemical signaling.

The 3D metal-organic framework (MOF) [Eu(BTC)] (where BTC = trimesic acid) was synthesized in 20 min by a microwave-assisted hydrothermal method with a yield of 89%. A structural and spectroscopic study, performed by X-ray diffraction, thermogravimetry, and photoluminescence spectroscopy, showed that this framework has high crystallinity, thermal stability, and luminescence. This MOF had a red-orange luminescence when excited with ultraviolet (UV) radiation (λ = 254 nm) and a high potential for use as a luminescent marker for gunshot residues (GSR). When added to 9 mm nontoxic ammunition, it greatly improved quality of the crime scene investigation, allowing for direct visualization of the luminescent GSR on the shooter's hand and firearm and at the firing range using only a portable UV lamp. The marked luminescent GSR was easily collected and characterized by nondestructive techniques, including with a Video Spectral Comparator and scanning electron microscopy/energy-dispersive spectroscopy, wherein the presence of Eu

Galectin-3 (Gal-3) controls intercellular and cell-extracellular matrix interactions during immunological responses. In chronic inflammation, Gal-3 is associated with fibrotic events, regulates B cell differentiation and delays lupus progression. Gal-3 deficient mice (Lgals3−/−) have intense germinal center formation and atypical plasma cell generation correlated to high levels IgG, IgE, and IgA. Here, we used pristane (2,6,10,14-tetramethylpentadecane) to induce lupus-like syndrome in Lgals3−/− and Lgals3+/+ BALB/c mice. Mesentery and peritoneal cells were monitored because promptly react to pristane injected in the peritoneal cavity. For the first time, mesenteric tissues have been associated to the pathogenesis of experimental lupus-like syndrome. In Lgals3+/+ pristane-induced mice, mesentery was hallmarked by intense fibrogranulomatous reaction restricted to submesothelial regions and organized niches containing macrophages and B lymphocytes and plasma cells. In contrast, Lgals3−/− pristane-treated mice had diffuse mesenteric fibrosis affecting submesothelium and peripheral tissues, atypical M1/M2 macrophage polarization and significant DLL1+ cells expansion, suggesting possible involvement of Notch/Delta pathways in the disease. Early inflammatory reaction to pristane was characterized by significant disturbances on monocyte recruitment, macrophage differentiation and dendritic cell (DC) responses in the peritoneal cavity of pristane-induced Lgals3−/− mice. A correlative analysis showed that mesenteric damages in the absence of Gal-3 were directly associated with severe portal inflammation and hepatitis. In conclusion, it has suggested that Gal-3 orchestrates histological organization in the mesentery and prevents lupoid hepatitis in experimental lupus-like syndrome by controlling macrophage polarization, Notch signaling pathways and DC differentiation in mesenteric structures.

Infrequent metadynamics uses biased simulations to estimate the unbiased kinetics of a system, facilitating the calculation of rates and barriers. Here the method is applied to study intramolecular hydrogen transfer reactions involving peroxy radicals, a class of reactions that is challenging to model due to the entropic contributions of the formation of ring structures in the transition state. Using the self-consistent charge density-functional based tight-binding (DFTB) method, we applied infrequent metadynamics to the study of four intramolecular H-transfer reactions, demonstrating that the method can qualitatively reproduce these high entropic contributions, as observed in experiments and those predicted by transition state theory modeled by higher levels of theory. We also show that infrequent metadynamics and DFTB are successful in describing the relationship between transition state ring size and kinetic coefficients (e.g., activation energies and the pre-exponential factors).

A persistent challenge in using the metadynamics method is deciding which degrees of freedom, or collective variables, should be biased because these selections are not obvious and require intuition about the system being studied. There are, however, collective variables, which can be constructed with only basic knowledge about the system studied, that provide an opportunity to alleviate this issue. We simulated two different reacting systems where two types of such collective variables (SPRINT coordinates and the collective variable-driven hyperdynamics method) were biased following the infrequent metadynamics method in order to recover the rates of reactions. We demonstrate that both generic collective variables are capable of reproducing the reaction rates of both systems and can enhance the efficiency of the simulation when compared to typical collective variables.

The ZnIIcenter in the dicationic complex of the title compound, [Zn(C10H7N3S)3](NO3)2·0.5C2H5OH·H2O, is in a distorted octahedral environment with imperfect noncrystallographicC3symmetry. Each 2-(1,3-thiazol-2-yl)-1H-benzimidazole ligand coordinates in a bidentate manner, with the Zn—N(imidazole) bond lengths approximately 0.14 Å shorter than the Zn—N(thiazole) bond lengths. Charge-assisted hydrogen bonds connect cations, anions and water molecules. A lattice void is occupied by an ethanol solvent molecule disordered about a crystallographic inversion center and π-stacking is observed between one type of symmetry-related benzene rings.

International audience; We benchmark existing and improved self-consistent-charge density functional based tight-binding (SCC-DFTB) parameters for silver and gold clusters as well as for bulk materials. In the former case, our benchmarks focus on both the structural and energetic properties of small-size AgN and AuN clusters (N from 2 to 13), medium-size clusters with N = 20 and 55, and finally larger nanoparticles with N = 147, 309, and 561. For bulk materials, structural, energetics and elastic properties are discussed. We show that SCC-DFTB is quite satisfactory in reproducing essential differences between silver and gold aggregates, in particular their 2D–3D structural transitions, and their dependency upon cluster charge. SCC-DFTB is also in agreement with DFT and experiments in the medium-size regime regarding the energetic ordering of the different low-energy isomers and allows for an overall satisfactory treatment of bulk properties. A consistent convergence between the cohesive energies of the largest investigated nanoparticles and the bulk’s is obtained. On the basis of our results for nanoparticles of increasing size, a two-parameter analytical extrapolation of the cohesive energy is proposed. This formula takes into account the reduction of the cohesive energy for undercoordinated surface sites and converges properly to the bulk cohesive energy. Values for the surface sites cohesive energies are also proposed.

Sarcoma granulocítico (SG) é um tumor sólido extramedular, constituído por células precursoras de granulócitos. É geralmente associado a leucemia mieloide aguda ou raramente a outras desordens mieloproliferativas. O tumor geralmente ocorre precedendo uma leucemia mieloide aguda, durante o seu curso ou após a remissão ter sido alcançada. O prognóstico é pobre e tem como principais modalidades terapêuticas a quimioterapia e a radioterapia. Relata- se um caso de SG multicêntrico, de evolução rápida, com acometimento difuso de pele, mamas, gânglios linfáticos, tecido celular subcutâneo e líquor, em mulher de 45 anos, fora de tratamento para leucemia mieloide aguda e em remissão hematológica há 18 meses. A paciente apresentava dor intensa em membro inferior direito há uma semana e estava em anticoagulação oral há seis meses por trombose venosa profunda neste membro. Diagnosticado o SG, a paciente foi tratada com radioterapia e quimioterapia com boa resposta. Após três meses de seguimento, em vigência do tratamento quimioterápico, evoluiu com recidiva do SG neste membro, associado ao acometimento das mamas e posteriormente do sistema nervoso central, evoluindo para óbito em aplasia e sepses.Granulocytic sarcoma is an extramedullary solid tumor consisting of immature granulocytic cells. It is often associated with acute myelogenous leukemia and more rarely with other myeloproliferative disorders. The tumor generally occurs before acute myeloid leukemia, during its course or after disease remission. It has a poor prognosis with the main therapeutic options being chemotherapy and radiotherapy. A multicentric accelerated case of granulocytic sarcoma of a 45- year- old woman with diffuse skin, breast, lymphatic ganglia and subcutaneous tissue presentations no longer undergoing treatment for acute myeloid leukemia and in hematologic remission for 18 months is reported. The patient presented with severe pain of right lower limb for a week and was undergoing oral anticoagulation for 6 months due to deep venous thrombosis. After diagnosis of granulocytic sarcoma she received radiotherapy and chemotherapy with good response. After a 3- month follow- up, under chemotherapy, she presented relapse of granulocytic sarcoma in the limb followed by breast and central nervous system presentations leading to death in aplasia and sepsis.

OBJECTIVE: To review the medical literature in the last 5 years regarding obesity in children as well as its treatment. METHODS: Literature review. RESULTS: Obesity is a chronic disease that presents high percentages of therapeutic failure and recurrence, leading to serious physical and psychological consequences, especially in its most severe forms. Health care professionals and families usually neglect the treatment of obesity in the hope of a spontaneous reversal of the condition during adolescence. There is a great probability that obese children and adolescents will continue to be obese in adulthood, thus increasing morbidity and mortality of several diseases. CONCLUSION: Pediatricians are supposed to early identify children at greater risk for obesity, taking effective control measures in order to achieve a more favorable prognosis.

Estimating the transition rates and selectivity of multi-pathway systems with molecular dynamics simulations is expensive and often requires arduous sampling of many individual pathways. Developing a way to efficiently sample and characterize multi-pathway systems creates an opportunity to apply these tools to study systems that, previously, would have had a prohibitive computational cost. We present an approach that places quartic boundaries at the saddle points to isolate individual pathways without changing their observed rates, reducing the required number of events sampled and estimated rate uncertainty. In addition to rates, the selectivity between pathways is also accurately predicted as well. To further reduce the computational cost of the analysis, we have paired this approach with the infrequent metadynamics method. The method is demonstrated on model systems and stiffened alanine dipeptide. Furthermore, we present an appropriate method for recovering the energy barriers of specific transition paths by taking the slope of an Arrhenius plot generated from the infrequent metadynamics results at various temperatures. We also compare this method against another previously published literature to demonstrate its superior performance. In the future, these methods can be used in a variety of contexts where competing escape pathways with different barriers are relevant.

In this paper we report a multiscale physical and transient model describing the operation of a polymer electrolyte membrane water electrolyzer single cell. This model includes a detailed description of the elementary electrode kinetics, a description of the behavior of the nanoscale catalyst–electrolyte interface, and a microstructural description of the transport of chemical species and charges at the microscale along the whole membrane electrodes assembly (MEA). We present an impact study of different catalyst materials on the performance of the PEMWEs and a sensitivity study to the operation conditions, both evaluated from numerical simulations and with results discussed in comparison with available experimental data.

Polymer electrolyte membrane water electrolyzers (PEMWEs) are electrochemical devices that can be used for the production of hydrogen. In a PEMWE the anode is the most complex electrode to study due to the high overpotential of the oxygen evolution reaction (OER), not widely understood. A physical bottom-up multi-scale transient model describing the operation of a PEMWE anode is proposed here. This model includes a detailed description of the elementary OER kinetics in the anode, a description of the non-equilibrium behavior of the nanoscale catalyst-electrolyte interface, and a microstructural-resolved description of the transport of charges and O(2) at the micro and mesoscales along the whole anode. The impact of different catalyst materials on the performance of the PEMWE anode, and a study of sensitivity to the operation conditions are evaluated from numerical simulations and the results are discussed in comparison with experimental data.

Sarcoma granulocítico (SG) é um tumor sólido extramedular, constituído por células precursoras de granulócitos. É geralmente associado a leucemia mieloide aguda ou raramente a outras desordens mieloproliferativas. O tumor geralmente ocorre precedendo uma leucemia mieloide aguda, durante o seu curso ou após a remissão ter sido alcançada. O prognóstico é pobre e tem como principais modalidades terapêuticas a quimioterapia e a radioterapia. Relata- se um caso de SG multicêntrico, de evolução rápida, com acometimento difuso de pele, mamas, gânglios linfáticos, tecido celular subcutâneo e líquor, em mulher de 45 anos, fora de tratamento para leucemia mieloide aguda e em remissão hematológica há 18 meses. A paciente apresentava dor intensa em membro inferior direito há uma semana e estava em anticoagulação oral há seis meses por trombose venosa profunda neste membro. Diagnosticado o SG, a paciente foi tratada com radioterapia e quimioterapia com boa resposta. Após três meses de seguimento, em vigência do tratamento quimioterápico, evoluiu com recidiva do SG neste membro, associado ao acometimento das mamas e posteriormente do sistema nervoso central, evoluindo para óbito em aplasia e sepses. Granulocytic sarcoma is an extramedullary solid tumor consisting of immature granulocytic cells. It is often associated with acute myelogenous leukemia and more rarely with other myeloproliferative disorders. The tumor generally occurs before acute myeloid leukemia, during its course or after disease remission. It has a poor prognosis with the main therapeutic options being chemotherapy and radiotherapy. A multicentric accelerated case of granulocytic sarcoma of a 45- year- old woman with diffuse skin, breast, lymphatic ganglia and subcutaneous tissue presentations no longer undergoing treatment for acute myeloid leukemia and in hematologic remission for 18 months is reported. The patient presented with severe pain of right lower limb for a week and was undergoing oral anticoagulation for 6 months due to deep venous thrombosis. After diagnosis of granulocytic sarcoma she received radiotherapy and chemotherapy with good response. After a 3- month follow- up, under chemotherapy, she presented relapse of granulocytic sarcoma in the limb followed by breast and central nervous system presentations leading to death in aplasia and sepsis.

OBJECTIVE: To study by histochemical analysis the skeletal muscle in malnourished newborn rats submitted to intrauterine malnutrition. METHODS: 90 days old female, Wistar EPM-1 rats, with 200 -/+ 20g body weight, malnourished during the gestation period were studied. At the 21th day of gestation, muscular biopsy was performed in the biceps bracchi of the newborns, obtained by cesarean (1st generation). One group of newborn intrauterine malnourished rats had nutritional recovery after birth by staying six/lactating rat and by free feeding up to the 90th day of life, when the females became pregnant and their offspring formed the 2nd generation. RESULTS: Weight gain during gestation and body weight of the newborn were significantly different when each malnourished group was compared to its respective control. The muscular biopsies of the malnourished newborns presented tissue involvement, characterized by loss of predominance of type II fibres, low oxidative activity, lessening of muscular fiber diameter, proliferation of intersticial tissue, and edema. In the 2nd generation, the newborns presented adequate body weight, but maintained muscular tissue involvement, with lessening of predominance of type II fibers, reduction of muscular fiber diameter, low oxidative activity, increase of intersticial space, necrosis, but without edema. CONCLUSION: The energetic malnutrition affects the skeletal muscle at birth, when it occurs during miogenesis, in both 1st and 2nd generation, maintaining permanent or temporary lesions in the muscular tissue.

Alterations in plasmatic lipid profile are known to be risk factors for atherosclerotic disease and have been associated with obesity. This research was designed in order to study the incidence of these alterations in obese children and adolescents according to two different reference patterns. Analyses of seric levels of Total Cholesterol (CT) and fractions and of Triglycerides (TG) were done. The sample included 74 obese children and adolescents with average age equal to 11 years and 10 months for boys and 10 years and 9 months for girls and with mean weight/height ratio (W/H) equal to 151 and 149% for boys and for girls, respectively. Plasmatic lipid values obtained were classified according to the American Heart Position Statement Circulation (AHPSC) and to Kwiterovich reference patterns. It was observed that patients with abnormal seric HDL-cholesterol (HDL) levels had a significantly greater (W/H) then the other group. It was also noticed that a greater number of individuals presented abnormal or borderline plasmatic lipid levels (91.9%), specially HDL (93.6%) and TG (67.6%), according to Kwiterovich than AHPSC. Obesity showed to be an important factor in determining lipid profile values and should be included as a variable to indicate screening of these lipoproteins in childhood and adolescence.