Combined use of the GGSFT data base and on Board Marine Collected Data to Model the Moho Beneath the Powell Basin, Antarctica

The Powell Basin is a small oceanic basin located at the NE end of the Antarctic Peninsula developed during the Early Miocene and mostly surrounded by the continental crusts of the South Orkney Microcontinent, South Scotia Ridge and Antarctic Peninsula margins. Gravity data from the SCAN 97 cruise obtained with the R/V Hespérides and data from the Global Gravity Grid and Sea Floor Topography (GGSFT) database (Sandwell and Smith, 1997) are used to determine the 3D geometry of the crustal-mantle interface (CMI) by numerical inversion methods. Water layer contribution and sedimentary effects were eliminated from the Free Air anomaly to obtain the total anomaly. Sedimentary effects were obtained from the analysis of existing and new SCAN 97 multichannel seismic profiles (MCS). The regional anomaly was obtained after spectral and filtering processes. The smooth 3D geometry of the crustal mantle interface obtained after inversion of the regional anomaly shows an increase in the thickness of the crust towards the continental margins and a NW-SE oriented axis of symmetry coinciding with the position of an older oceanic spreading axis. This interface shows a moderate uplift towards the western part and depicts two main uplifts to the northern and eastern sectors

QSAR and molecular docking modelling of anti-leishmanial activities of organic selenium and tellurium compounds

Leishmaniasis affects mainly rural areas and the poorest people in the world. A computational study of the antileishmanial activity of organic selenium and tellurium compounds was performed. The 3D structures of the compounds were optimized at the wb97xd/lanl2dz level and used in the quantitative structure-activity relationship (QSAR) analysis. The antileishmanial activity was measured by L. donovani β carbonic anhydrase inhibition (Ki) and the half-maximal inhibitory concentration (IC50) against L. infantum amastigotes. The dataset was divided into training (75%) and test sets (25%) by using a k-means clustering algorithm. For pKi prediction, model M3 with seven 3D topographic descriptors was characterized by the following statistical parameters: r 2 = 0.879, Q 2 LOO = 0.822, and Q 2 ext = 0.840. For pIC50 prediction, model M12 with six attributes was characterized by the following statistical parameters: r 2 = 0.907, Q 2 LOO = 0.824, and Q 2 ext = 0.795. Both models met all the requirements of Tropsha´s test, which implies predictions of pIC50 and pKi activities with high accuracy. Concomitantly, favourable interactions of the sulphonamide group with the Zn atom in the protein were revealed by the docking analysis

Inversión numérica 3D de datos gravimétricos procedentes de campañas marinas y de satélite. Aplicación a un área antártica

Se presenta la modelización gravimétrica de la corteza oceánica en la zona de central del Pasaje del Drake, en la Fractura Shackleton (Antártida) a modo de ejemplo de aplicación de inversión numérica en 3D de datos de gravedad discutiendo los métodos utilizados. Los datos tratados corresponden a una campaña realizada por el barco oceanográfico español Hespérides y a la base «Global Gravity Grid and Global Sea Floor Topography» (GGSFT) (Sandwell y Smith, 1997). Se comentan y analizan las limitaciones de aplicación del Método de Factorización Espectral (Spector y Grant, 1970) que permite separar la contribución de las distintas fuentes de la anomalía de gravedad. En particular, en el caso de datos marinos y satelitales que hemos utilizado se considera el efecto negativo en el espectro radial de la mezcla indiscriminada de datos de diverso origen. Se comenta, también, el método de inversión utilizado basado en Parker (1973) y la utilización de la corrección de placa de agua (WPC) aplicada a la anomalía de Aire libre para la obtención de la anomalía Total, punto de partida del proceso de inversión

Estudi computacional de les interaccions moleculars entre l'àcid itacònic i compostos antimalàrics: un pas important per al disseny racional de sistemes d'alliberament controlat de fàrmacs

Las interacciones moleculares entre cuatro antimaláricos: cloroquina, primaquina, quinina y amodiaquina, con un dímero del ácido itacónico, fueron estudiadas a través de la teoría del funcional de la densidad usando B3LYP/++6-31G(d,p) y el modelo CPCM para el solvente. Cloroquina, primaquina y quinina presentan interacción apreciable con el dímero del ácido itacónico, con energías de interacción en el rango de -17 hasta -6,7 kcal/mol, de naturaleza exotérmica, a través de un proceso de fisisorción. El valor positivo de la energía de interacción para la amodiaquina sugiere una menor probabilidad de que este sea adsorbido por un dímero de ácido itacónico. Los cálculos NBO y la aplicación de la teoría de perturbación de segundo orden indican transferencia de carga desde los compuestos cloroquina y primaquina. Adicionalmente, los resultados sugieren que las interacciones principales son de naturaleza polar, donde los enlaces de hidrógenos juegan un rol principal. Los resultados encontrados a través del método CPCM indican que los complejos entre el dímero de ácido itacónico con cloroquina y primaquina son bastante estables en disolución acuosa; además presentan valores adecuados de LogP y momento dipolar, indicando alta la interacción con el solvente que permitiría el hinchamiento y la liberación controlada de estos fármacos.The molecular interactions between four widely used antimalaric i.e, chloroquine, primaquine, quinine and amodiaquine, with an itaconic acid dimer as a hydrogel model, have been studied by the mean of the Density Functional Theory calculation in both, vacuum and water environment, using B3LYP/++6-31G(d,p) basis set and PCM model of solvent. Chloroquine, primaquine, and quinine show a suitable interaction with the itaconic acid dimer, with binding energy into the range of -17 to -6.7 kcal/ mol. These values of binding energies suggest the formation of stable and exothermic complexes in the range of physisorption energy. By contrast, the positive value of binding energy for amodiaquine indicates a little chance to be absorbed into the hydrogel polymer. The NBO calculation and the second order perturbation theory indicate a strong charge-transference from chloroquine and primaquine to itaconic acid dimer. In addition, these results suppose the interactions are mainly polar in nature where the hydrogen bond plays a pivotal role in complex stabilization. On the other hand, the CPCM calculations suggest the chloroquine and primaquine complex are stables, with suitable values of both, LogP and dipole momentum implying the swelling of these complex in water and the eventual drugs controlled-delivery from the polymeric matrix

Grosor de la corteza oceánica en dorsales de expansión y alrededores en el Paso del Drake (Antártida) a partir de inversión numérica de datos gravimétricos

The high density of geophysical data (gravity, bathymetry...) collected in the ANTPAC 97/98 cruise by the Spanish BIO Hespérides allows us to obtain the crustal thickness of the areas near the intersection of the Shackleton Fracture Zone and the West Scotia Ridge (Z1), and the P2 segment of the Phoenix-Antarctic Ridge (Z2) by means of inversion methods. Data were merged with that of the Global Gravity Grid and the Global Sea Floor Topography (Sandwell and Smith, 1997). The effect of the bathymetry on the Free Air anomaly was eliminated previously. Differences in the crustal thickness in both areas are presented

Statistical features of seismoelectric signals prior to M7.4 Guerrero-Oaxaca earthquake (México)

In this paper a statistical analysis of seismoelectric ULF signals prior to the M7.4 Guerrero-Oaxaca earthquake (EQ) occurred at the Mexican Pacific coast on 14 September 1995, has been performed. The signals were simultaneously recorded at three monitoring stations from the last months of 1994 until July of 1996. The nonlinear time series methods of Higuchi fractal dimension (HFD) and detrended fluctuation analysis (DFA) have been used. In the three data sets we found some complex dynamical behaviors that seemingly reflect a relaxation-EQ preparation-main shock-relaxation process. In particular, clear spike-like anomalies in both DFA- and HFD-exponents some months before the main shock are revealed

MASSIV: Mass Assembly Survey with SINFONI in VVDS. III. Evidence for positive metallicity gradients in z~1.2 star-forming galaxies

A key open issue for galaxy evolution and formation models is the understanding of the different mechanisms of galaxy assembly at various cosmic epochs. The aim of this study is to derive the global and spatially-resolved metal content in high-redshift galaxies. Using VLT/SINFONI IFU spectroscopy of a first sample of 50 galaxies at z~1.2 in the MASSIV survey, we are able to measure the Ha and [NII]6584 emission lines. Using the N2 ratio as a proxy for oxygen abundance in the interstellar medium, we measure the metallicity of the sample galaxies. We develop a tool to extract spectra in annular regions of these galaxies, leading to a spatially-resolved estimate of the oxygen abundance in each galaxy. We derive a metallicity gradient for 26 galaxies in our sample and discover a significant fraction of galaxies with a "positive" gradient. Using a simple chemical evolution model, we derive infall rates of pristine gas onto the disks. Seven galaxies display a positive gradient at a high confidence level. Four out of these are interacting and one is a chain galaxy. We suggest that interactions might be responsible for shallowing and even inverting the abundance gradient. We also identify two interesting correlations in our sample: a) galaxies with higher gas velocity dispersion have shallower/positive gradients; and b) metal-poor galaxies tend to show a positive gradient whereas metal-rich ones tend to show a negative one. This last observation can be explained by the infall of metal-poor gas into the center of the disks. We address the question of the origin of this infall under the influence of gas flows triggered by interactions and/or cold gas accretion.Comment: 13 pages, 9 figures. Accepted for publication in A&

Risk profiles and one-year outcomes of patients with newly diagnosed atrial fibrillation in India: Insights from the GARFIELD-AF Registry.

BACKGROUND: The Global Anticoagulant Registry in the FIELD-Atrial Fibrillation (GARFIELD-AF) is an ongoing prospective noninterventional registry, which is providing important information on the baseline characteristics, treatment patterns, and 1-year outcomes in patients with newly diagnosed non-valvular atrial fibrillation (NVAF). This report describes data from Indian patients recruited in this registry. METHODS AND RESULTS: A total of 52,014 patients with newly diagnosed AF were enrolled globally; of these, 1388 patients were recruited from 26 sites within India (2012-2016). In India, the mean age was 65.8 years at diagnosis of NVAF. Hypertension was the most prevalent risk factor for AF, present in 68.5% of patients from India and in 76.3% of patients globally (P < 0.001). Diabetes and coronary artery disease (CAD) were prevalent in 36.2% and 28.1% of patients as compared with global prevalence of 22.2% and 21.6%, respectively (P < 0.001 for both). Antiplatelet therapy was the most common antithrombotic treatment in India. With increasing stroke risk, however, patients were more likely to receive oral anticoagulant therapy [mainly vitamin K antagonist (VKA)], but average international normalized ratio (INR) was lower among Indian patients [median INR value 1.6 (interquartile range {IQR}: 1.3-2.3) versus 2.3 (IQR 1.8-2.8) (P < 0.001)]. Compared with other countries, patients from India had markedly higher rates of all-cause mortality [7.68 per 100 person-years (95% confidence interval 6.32-9.35) vs 4.34 (4.16-4.53), P < 0.0001], while rates of stroke/systemic embolism and major bleeding were lower after 1 year of follow-up. CONCLUSION: Compared to previously published registries from India, the GARFIELD-AF registry describes clinical profiles and outcomes in Indian patients with AF of a different etiology. The registry data show that compared to the rest of the world, Indian AF patients are younger in age and have more diabetes and CAD. Patients with a higher stroke risk are more likely to receive anticoagulation therapy with VKA but are underdosed compared with the global average in the GARFIELD-AF. CLINICAL TRIAL REGISTRATION-URL: http://www.clinicaltrials.gov. Unique identifier: NCT01090362

Biased-corrected richness estimates for the Amazonian tree flora

Amazonian forests are extraordinarily diverse, but the estimated species richness is very much debated. Here, we apply an ensemble of parametric estimators and a novel technique that includes conspecific spatial aggregation to an extended database of forest plots with up-to-date taxonomy. We show that the species abundance distribution of Amazonia is best approximated by a logseries with aggregated individuals, where aggregation increases with rarity. By averaging several methods to estimate total richness, we confirm that over 15,000 tree species are expected to occur in Amazonia. We also show that using ten times the number of plots would result in an increase to just ~50% of those 15,000 estimated species. To get a more complete sample of all tree species, rigorous field campaigns may be needed but the number of trees in Amazonia will remain an estimate for years to come

The James Webb Space Telescope Mission

Twenty-six years ago a small committee report, building on earlier studies, expounded a compelling and poetic vision for the future of astronomy, calling for an infrared-optimized space telescope with an aperture of at least $4m$. With the support of their governments in the US, Europe, and Canada, 20,000 people realized that vision as the $6.5m$ James Webb Space Telescope. A generation of astronomers will celebrate their accomplishments for the life of the mission, potentially as long as 20 years, and beyond. This report and the scientific discoveries that follow are extended thank-you notes to the 20,000 team members. The telescope is working perfectly, with much better image quality than expected. In this and accompanying papers, we give a brief history, describe the observatory, outline its objectives and current observing program, and discuss the inventions and people who made it possible. We cite detailed reports on the design and the measured performance on orbit.Comment: Accepted by PASP for the special issue on The James Webb Space Telescope Overview, 29 pages, 4 figure