Cribado virtual mediante un algoritmo evolutivo global paralelo

Las técnicas de cribado virtual proporcionan predicciones sobre la bioactividad y la toxicidad de los fármacos y su actividad en nuevas enfermedades. Para lograr este objetivo, es necesario incorporar descriptores adecuados para obtener información específica sobre los compuestos según la base de datos de origen. En particular, nos centramos en el descriptor de similitud de forma. Recientemente, se ha propuesto una nueva estrategia para la comparación de la forma molecular. Se trata de un algoritmo evolutivo de optimización basado en subpoblaciones que necesita grandes tamaños de poblaciones para explorar ampliamente el espacio de búsqueda y por tanto obtener buenas soluciones. Esto se traduce directamente en tiempos computacionales mayores y más cantidad de recursos necesarios. En vista de esta situación, en este trabajo, se ha paralelizado el algoritmo de optimización. Se ha llevado a cabo un estudio computacional para analizar el nuevo método paralelo en términos de eficiencia y efectividad. El uso de varios procesadores, y por lo tanto más recursos computacionales, nos permite acelerar el procedimiento de comparación de la forma molecular

Revealing the last 13,500 years of environmental history from the multiproxy record of a mountain lake (Lago Enol, northern Iberian Peninsula)

This is the author's accepted manuscript. The final publication is available at Springer via http://dx.doi.org/10.1007/s10933-009-9387-7.We present the Holocene sequence from Lago Enol (43°16′N, 4°59′W, 1,070 m a.s.l.), Cantabrian Mountains, northern Spain. A multiproxy analysis provided comprehensive information about regional humidity and temperature changes. The analysis included sedimentological descriptions, physical properties, organic carbon and carbonate content, mineralogy and geochemical composition together with biological proxies including diatom and ostracod assemblages. A detailed pollen study enabled reconstruction of variations in vegetation cover, which were interpreted in the context of climate changes and human impact. Four distinct stages were recognized for the last 13,500 years: (1) a cold and dry episode that includes the Younger Dryas event (13,500–11,600 cal. year BP); (2) a humid and warmer period characterizing the onset of the Holocene (11,600–8,700 cal. year BP); (3) a tendency toward a drier climate during the middle Holocene (8,700–4,650 cal. year BP); and (4) a return to humid conditions following landscape modification by human activity (pastoral activities, deforestation) in the late Holocene (4,650–2,200 cal. year BP). Superimposed on relatively stable landscape conditions (e.g. maintenance of well established forests), the typical environmental variability of the southern European region is observed at this site.The Spanish Inter-Ministry Commission of Science and Technology (CICYT), the Spanish National Parks agency, the European Commission, the Spanish Ministry of Science, and the European Social Fund

Revealing the last 13,500 years of environmental history from the multiproxy record of a mountain lake (Lago Enol, northern Iberian Peninsula)

This is the author's accepted manuscript. The final publication is available at Springer via http://dx.doi.org/10.1007/s10933-009-9387-7.We present the Holocene sequence from Lago Enol (43°16′N, 4°59′W, 1,070 m a.s.l.), Cantabrian Mountains, northern Spain. A multiproxy analysis provided comprehensive information about regional humidity and temperature changes. The analysis included sedimentological descriptions, physical properties, organic carbon and carbonate content, mineralogy and geochemical composition together with biological proxies including diatom and ostracod assemblages. A detailed pollen study enabled reconstruction of variations in vegetation cover, which were interpreted in the context of climate changes and human impact. Four distinct stages were recognized for the last 13,500 years: (1) a cold and dry episode that includes the Younger Dryas event (13,500–11,600 cal. year BP); (2) a humid and warmer period characterizing the onset of the Holocene (11,600–8,700 cal. year BP); (3) a tendency toward a drier climate during the middle Holocene (8,700–4,650 cal. year BP); and (4) a return to humid conditions following landscape modification by human activity (pastoral activities, deforestation) in the late Holocene (4,650–2,200 cal. year BP). Superimposed on relatively stable landscape conditions (e.g. maintenance of well established forests), the typical environmental variability of the southern European region is observed at this site.The Spanish Inter-Ministry Commission of Science and Technology (CICYT), the Spanish National Parks agency, the European Commission, the Spanish Ministry of Science, and the European Social Fund

Dynamic equivalence between atomic and colloidal liquids

We show that the kinetic-theoretical self-diffusion coefficient of an atomic fluid plays the same role as the short-time self-diffusion coefficient D_S in a colloidal liquid, in the sense that the dynamic properties of the former, at times much longer than the mean free time, and properly scaled with D_S, will indistinguishable from those of a colloidal liquid with the same interaction potential. One important consequence of such dynamic equivalence is that the ratio D_L/ D_S of the long-time to the short-time self-diffusion coefficients must then be the same for both, an atomic and a colloidal system characterized by the same inter-particle interactions. This naturally extends to atomic fluids a well-known dynamic criterion for freezing of colloidal liquids[Phys. Rev. Lett. 70, 1557 (1993)]. We corroborate these predictions by comparing molecular and Brownian dynamics simulations on (soft- and hard-sphere) model systems, representative of what we may refer to as the "hard-sphere" dynamic universality class

The miniJPAS survey: Identification and characterization of the emission line galaxies down to z<0.35z < 0.35 in the AEGIS field

The Javalambre-Physics of the Accelerating Universe Astrophysical Survey (J-PAS) is expected to map thousands of square degrees of the northern sky with 56 narrowband filters in the upcoming years. This will make J-PAS a very competitive and unbiased emission line survey compared to spectroscopic or narrowband surveys with fewer filters. The miniJPAS survey covered 1 deg$^2$, and it used the same photometric system as J-PAS, but the observations were carried out with the pathfinder J-PAS camera. In this work, we identify and characterize the sample of emission line galaxies (ELGs) from miniJPAS with a redshift lower than $0.35$. Using a method based on artificial neural networks, we detect the ELG population and measure the equivalent width and flux of the $H\alpha$, $H\beta$, [OIII], and [NII] emission lines. We explore the ionization mechanism using the diagrams [OIII]/H$\beta$ versus [NII]/H$\alpha$ (BPT) and EW(H$\alpha$) versus [NII]/H$\alpha$ (WHAN). We identify 1787 ELGs ($83$%) from the parent sample (2154 galaxies) in the AEGIS field. For the galaxies with reliable EW values that can be placed in the WHAN diagram (2000 galaxies in total), we obtained that $72.8 \pm 0.4$%, $17.7 \pm 0.4$% , and $9.4 \pm 0.2$% are star-forming (SF), active galactic nucleus (Seyfert), and quiescent galaxies, respectively. Based on the flux of $H\alpha$ we find that the star formation main sequence is described as $\log$ SFR $[M_\mathrm{\odot} \mathrm{yr}^{-1}] = 0.90^{+ 0.02}_{-0.02} \log M_{\star} [M_\mathrm{\odot}] -8.85^{+ 0.19}_{-0.20}$ and has an intrinsic scatter of $0.20^{+ 0.01}_{-0.01}$. The cosmic evolution of the SFR density ($\rho_{\text{SFR}}$) is derived at three redshift bins: $0 < z \leq 0.15$, $0.15 < z \leq 0.25$, and $0.25 < z \leq 0.35$, which agrees with previous results that were based on measurements of the $H\alpha$ emission line.Comment: 22 pages, 19 figure

Vegetation and fire dynamics during the last 4000 years in the Cabañeros National Park (central Spain)

The Holocene vegetation dynamics of low- and mid-altitude areas of inland Iberia remain largely unknown, masking possible legacy effects of past land-use on current and future ecosystem trajectories. Here we present a 4000-year long palaeoecological record (pollen, spores, microscopic charcoal) from a mire located in the Cabañeros National Park (Toledo Mountains, central Spain), a region with key conservation challenges due to ongoing land-use changes. We reconstruct late Holocene vegetation history and assess the extent to which climate, land-use and disturbances played a role in the observed changes. Our results show that oak (Quercus) woodlands have been the main forested community of the Toledo Mountains over millennia, with deciduous Quercus pyrenaica and Quercus faginea more abundant than evergreen Quercus ilex and Quercus suber, particularly on the humid soils of the valley bottoms. Deciduous oak woodlands spread during drier periods replacing hygrophilous communities (Betula, Salix, hygrophilous Ericaceae) on the edges of the mire, and could cope with fire disturbance variability under dry conditions (e.g. ca. 3800–3000–1850–1050 BC- and 1300–100 cal BP–AD 650–1850-) as suggested by regional palaeoclimatic reconstructions. Pollen and coprophilous fungi data suggest that enhanced fire occurrence at ca. 1300–100 cal BP (AD 650–1850) was due to deliberate burning by local people to promote pastoral and arable farming at the expense of woodlands/shrublands under dry conditions. While historical archives date the onset of strong human impact on the vegetation of Cabañeros to the period at and after the Ecclesiastical Confiscation (ca. 150–100 cal BP, AD 1800–1850), our palaeoecological data reveal that land-use was already intense during the Arab period (ca. 1250–900 cal BP, AD 700–1050) and particularly marked during the subsequent City of Toledo's rule (ca. 700–150 cal BP, AD 1250–1800). Finally, we hypothesize that persistent groundwater discharge allowed the mires of the Toledo Mountains to act as interglacial hydrologic microrefugia for some hygrophilous woody plants (Betula, Myrica gale, Erica tetralix) during pronounced dry spells over the past millennia

Confirmation of an He I evaporating atmosphere around the 650-Myr-old sub-Neptune HD235088 b (TOI-1430 b) with CARMENES

HD235088 (TOI-1430) is a young star known to host a sub-Neptune-sized planet candidate. We validated the planetary nature of HD235088 b with multiband photometry, refined its planetary parameters, and obtained a new age estimate of the host star, placing it at 600-800 Myr. Previous spectroscopic observations of a single transit detected an excess absorption of He I coincident in time with the planet candidate transit. Here, we confirm the presence of He I in the atmosphere of HD235088 b with one transit observed with CARMENES. We also detected hints of variability in the strength of the helium signal, with an absorption of $-$0.91$\pm$0.11%, which is slightly deeper (2$\sigma$) than the previous measurement. Furthermore, we simulated the He I signal with a spherically symmetric 1D hydrodynamic model, finding that the upper atmosphere of HD235088 b escapes hydrodynamically with a significant mass loss rate of (1.5-5) $\times$10$^{10}$g s$^{-1}$, in a relatively cold outflow, with $T$=3125$\pm$375 K, in the photon-limited escape regime. HD235088 b ($R_{p}$ = 2.045$\pm$0.075 R$_{\oplus}$) is the smallest planet found to date with a solid atmospheric detection - not just of He I but any other atom or molecule. This positions it a benchmark planet for further analyses of evolving young sub-Neptune atmospheres.Comment: Accepted for publication in A&A. 17 pages, 18 figure

Alpine bogs of southern Spain show human-induced environmental change superimposed on long-term natural variations

Recent studies have proved that high elevation environments, especially remote wetlands, are exceptional ecological sensors of global change. For example, European glaciers have retreated during the 20th century while the Sierra Nevada National Park in southern Spain witnessed the first complete disappearance of modern glaciers in Europe. Given that the effects of climatic fluctuations on local ecosystems are complex in these sensitive alpine areas, it is crucial to identify their long-term natural trends, ecological thresholds, and responses to human impact. In this study, the geochemical records from two adjacent alpine bogs in the protected Sierra Nevada National Park reveal different sensitivities and long-term environmental responses, despite similar natural forcings, such as solar radiation and the North Atlantic Oscillation, during the late Holocene. After the Industrial Revolution both bogs registered an independent, abrupt and enhanced response to the anthropogenic forcing, at the same time that the last glaciers disappeared. The different response recorded at each site suggests that the National Park and land managers of similar regions need to consider landscape and environmental evolution in addition to changing climate to fully understand implications of climate and human influence.This study was supported by the project P11-RNM 7332 of the “Junta de Andalucía”, the projects CGL2013-47038-R and CGL2015-67130-C2-1-R of the “Ministerio de Economía y Competitividad of Spain and Fondo Europeo de Desarrollo Regional FEDER” and the research group RNM0190 and RNM309 (Junta de Andalucía). A.G.-A. was also supported by a Marie Curie Intra-European Fellowship of the 7th Framework Programme for Research, Technological Development and Demonstration of the European Commission (NAOSIPUK. Grant Number: PIEF-GA-2012-623027) and by a Ramón y Cajal Fellowship RYC-2015-18966 of the Spanish Government (Ministerio de Economía y Competividad). J.L.T. was also supported by a Small Research Grant by the Carnegie Trust for the Universities of Scotland and hosted the NAOSIPUK project (PIEF-GA-2012-623027). M. J. R-R acknowledges the PhD funding provided by Consejería de Economía, Innovación, Ciencia y Empleo de la Junta de Andalucía (P11-RNM 7332)

The CARMENES search for exoplanets around M dwarfs

Context. The CARMENES instrument, installed at the 3.5 m telescope of the Calar Alto Observatory in Almería, Spain, was conceived to deliver high-accuracy radial velocity (RV) measurements with long-term stability to search for temperate rocky planets around a sample of nearby cool stars. Moreover, the broad wavelength coverage was designed to provide a range of stellar activity indicators to assess the nature of potential RV signals and to provide valuable spectral information to help characterise the stellar targets. Aims: We describe the CARMENES guaranteed time observations (GTO), spanning from 2016 to 2020, during which 19 633 spectra for a sample of 362 targets were collected. We present the CARMENES Data Release 1 (DR1), which makes public all observations obtained during the GTO of the CARMENES survey. Methods: The CARMENES survey target selection was aimed at minimising biases, and about 70% of all known M dwarfs within 10 pc and accessible from Calar Alto were included. The data were pipeline-processed, and high-level data products, including 18 642 precise RVs for 345 targets, were derived. Time series data of spectroscopic activity indicators were also obtained. Results: We discuss the characteristics of the CARMENES data, the statistical properties of the stellar sample, and the spectroscopic measurements. We show examples of the use of CARMENES data and provide a contextual view of the exoplanet population revealed by the survey, including 33 new planets, 17 re-analysed planets, and 26 confirmed planets from transiting candidate follow-up. A subsample of 238 targets was used to derive updated planet occurrence rates, yielding an overall average of 1.44 ± 0.20 planets with 1 M⊕ &lt; Mpl sin i &lt; 1000 M⊕ and 1 day &lt; Porb &lt; 1000 days per star, and indicating that nearly every M dwarf hosts at least one planet. All the DR1 raw data, pipeline-processed data, and high-level data products are publicly available online. Conclusions: CARMENES data have proven very useful for identifying and measuring planetary companions. They are also suitable for a variety of additional applications, such as the determination of stellar fundamental and atmospheric properties, the characterisation of stellar activity, and the study of exoplanet atmospheres