A local fingerprint for hydrophobicity and hydrophilicity: from methane to peptides

An important characteristic that determines the behavior of a solute in water is whether it is hydrophobic or hydrophilic. The traditional classification is based on chemical experience and heuristics. However, this does not reveal how the local environment modulates this important property. We present a local fingerprint for hydrophobicity and hydrophilicity inspired by the two body contribution to the entropy. This fingerprint is an inexpensive, quantitative and physically meaningful way of studying hydrophilicity and hydrophobicity that only requires as input the water-solute radial distribution functions. We apply our fingerprint to octanol, benzene and the 20 proteinogenic amino acids. Our measure of hydrophilicity is coherent with chemical experience and, moreover, it also shows how the character of an atom can change as its environment is changed. Lastly, we use the fingerprint as collective variable in a funnel metadynamics simulation of a host-guest system. The fingerprint serves as a desolvation collective variable that enhances transitions between the bound and unbound states

Use of visible-near infrared spectroscopy to predict nutrient composition of poultry excreta

Nowadays optimal feed formulation for poultry is sought for available content, which takes into account how the nutrients are digested and metabolized by the animal. The digestibility coefficients of the nutrients are usually obtained in in vivo trials that require feeding the birds with different diets of well-known composition and analyzing a large number of excreta samples. Nutrient excreta composition is usually found by wet analytical methods. This work presents visible-near infrared (Vis-NIR) calibrations for organic matter, protein, fat, gross energy, uric acid and phosphorus in excreta from bioassays involving broiler chickens, laying hens and broiler turkeys carried out between 2017 and 2020. The Vis-NIR spectra (400–2499.5 nm) were pretreated by generalized least squares weighting (GLSW) and partial least squares regression (PLSR) was used to obtain the prediction models. The six parameters were properly predicted with the values of ratio of performance of deviation (RPD) and coefficient of determination of prediction (R2p) of the validation set ranging from 3.7 to 4.6 and from 0.91 to 0.95 respectively. All but one of the calibrations passed the statistical tests for fit for purpose described in ISO 12099:2017. Despite the global calibrations provided satisfactory results, specific calibrations for broiler chicken excreta and for laying hen excreta were developed to check if their predictions could be even better but the results did not improve. Finally, the root mean square error of prediction (RMSEP) of the global calibrations was compared with the standard error of the reference methods employed for the analysis of these parameters, confirming their high performance and direct applicability.info:eu-repo/semantics/publishedVersio

Programación del riego en uva de mesa cv. Crimson Seedless a partir de indicadores de planta

En una explotación comercial de uva de mesa tardía (Crimson Seedless x Paulsen 1103), se evaluaron, durante dos años consecutivos, líneas de referencia obtenidas a través de la relación entre la máxima contracción diaria del tronco (MCD) y distintas variables climáticas, a partir de la medida de la fluctuación del diámetro del tronco (FDT) en vides bien regadas, para ser utilizadas en la programación del riego a través de la intensidad de señal (IS) de la MCD, relación entre la MCD actual y la de referencia. Después del primer año, se comprobó que los mejores ajustes tenían lugar en pre‐envero, antes del cambio de color de las bayas. La temperatura media diaria (Tmed) fue la variable climática que mejor explicó las variaciones de MCD (r2=0,66). El mantenimiento de IS = 1 y del potencial hídrico de tallo a mediodía (Ψt) de ‐ 0,65 MPa resultaron ser indicadores idóneos de programación durante pre y post‐envero, respectivamente para vides bien regadas. Además, la programación IS=1 durante pre‐envero de 2013 repercutió positivamente en el estado hídrico de la vid evaluado durante post‐envero, incrementado en el doble el coeficiente de determinación observado en la relación MCD versus Tmed del año anterior.El presente trabajo se realizó en una finca comercial perteneciente a la empresa Frutas Esther SA, al amparo del proyecto CYCIT (AGL‐ 2010‐19201‐ C04‐04) financiado por el ministerio de Educación y Ciencia. Maria R. Conesa, disfrutó de una ayuda del programa de formación de profesorado universitario (FPU)

Carbothermally generated copper–molybdenum carbide supported on graphite for the CO2 hydrogenation to methanol

The carbothermal synthesis of monometallic and bimetallic molybdenum carbide and copper, supported on high surface area graphite (H), has been studied by in situ XRD, XPS, D2-TPD, TEM/STEM, TG-mass spectrometry, and N2 adsorption. The catalysts were prepared using H2 at 600 °C or 700 °C and tested in the hydrogenation of CO2 to methanol. Molybdenum carbide and oxycarbide phases were obtained, as well as hydride species, at 600 °C on both monometallic MoxC/H and bimetallic CuMoxC/H in a similar proportion. Upon increasing the temperature up to 700 °C, the formation of metallic Mo is favourable. Although this is observed on supported MoxC and CuMoxC, the bimetallic sample is less affected by the formation of the hydride, and molybdenum carbide is also observed upon treatment at 700 °C. With regards to the catalytic performance, supported monometallic copper was not active, but copper increased the activity and selectivity of the molybdenum carbide. The yield of methanol per catalyst's weight increases upon increasing the copper loading, indicating that a cooperation reaction takes place between the smallest Cu particles in contact with the molybdenum phase. The catalysts synthesized at 700 °C are less active and less selective to methanol favouring the reverse water gas shift under the studied conditions. Interestingly, the catalysts are stable under the reaction conditions, and the detected phases by XRD of the spent catalysts suggest that the hydride species favoured transformations involving MoOxCyHz ↔ β-Mo2C.A. B. Dongil acknowledges financial support from the Fundación General CSIC (Programa ComFuturo and iLink project No 20211 from CSIC (Spain)). Financial support from the Spanish Agencia Estatal de Investigación (AEI) and EU (FEDER) (projects MAT2016-80285-P, CTQ2017-89443-C3-1-R and CTQ2017-89443-C3-3-R) is also acknowledged

Short-term response of young mandarin trees to desalinated seawater irrigation

Water deficit and increasing pressure on water resources in semi-arid regions has led to the spread of irrigation with non-conventional water resources, such as desalinated seawater (DSW). The few existent studies to date, mainly carried out in Israel and Spain, have shown that suitable management of irrigation with DSW must be performed to avoid agronomic problems and reductions in crop productivity and fruit quality in the mid-long term. To the best of our knowledge, in the case of citrus, fruit production, and quality, information on the effects of DSW irrigation is not available. In this study, we evaluated the short-term agronomic and economic effects of irrigating a mandarin orchard during two crop cycles (2017–2019) with (i) fresh water (FW), (ii) desalinated seawater (DSW), and (iii) a mix of water composed of 50% FW and 50% DSW. Stem water potential (Ψs 6.5 µmol/m2/s and stomatal conductance; gs > 65 mmol/m2/s) indicated that trees were well irrigated throughout the experiment. The concentration of Na+ and B3+ in the DSW always exceeded the maximum thresholds for irrigation water proposed in the literature for citrus, and the concentration of Na+ in the leaves exceeded the maximum threshold in summer 2018. Nonetheless, symptoms of toxicity were not observed. Significant differences among treatments were not observed for Ψstem, A, gs, Na+, Cl−, and B3+ in leaves (except in the summer months), yield components, fruit quality, or the economic assessment. The lack of such differences was explained by the large standard deviations caused by the youth of the trees, with figures that on occasion could represent more than 100% of the mean value. These results may justify the agronomic and economic viability of the irrigation of young trees with DSW in the short-term, but further research, considering the effects on adult trees in the long term is still needed.This study was supported by the European Regional Development Fund (ERDF) and Ministerio de Ciencia, Innovación y Universidades—Agencia Estatal de Investigación (Grant numbers AGL2017-85857-C2-2-R and RTC-2017-6192-2). The collaboration of Catedra Trasvase y sostenibilidad—Jose Manuel Claver is acknowledged. Ramón y Cajal Fellowship (RYC-2015-17726) from Spanish Ministry of Economy and Competitiveness, Spain

Gastrointestinal bleeding: The role of radiology

Abstract Gastrointestinal bleeding represents a diagnostic challenge both in its acute presentation, which requires the point of bleeding to be located quickly, and in its chronic presentation, which requires repeated examinations to determine its etiology. Although the diagnosis and treatment of gastrointestinal bleeding are based on endoscopic examinations, radiological studies such as computed tomography (CT) angiography for acute bleeding or CT enterography for chronic bleeding are becoming more and more common in clinical practice, even though they have not yet been included in the clinical guidelines for gastrointestinal bleeding. CT can replace angiography as the diagnostic test of choice in acute massive gastrointestinal bleeding, and CT can complement the endoscopic capsule and scintigraphy in chronic or recurrent bleeding suspected to originate in the small bowel. Angiography is currently used to complement endoscopy for the treatment of gastrointestinal bleeding. © 2010 SERAM. Published by Elsevier España, S.L. All rights reserved. PALABRAS CLAVE Hemorragia digestiva; Angiografía por TC; TC enterografía; Arteriografía Hemorragia digestiva: papel de la radiología Resumen La hemorragia digestiva (HD) supone un problema diagnóstico tanto en su forma de presentación aguda, que requiere una rápida localización del punto de sangrado, como en la crónica, que precisa de exploraciones repetidas para determinar su etiología. El diagnós-tico y tratamiento se basa en estudios endoscópicos, aunque los estudios radiológicos mediante angiografía por tomografía computarizada (TC) en la hemorragia aguda y mediante TC enterografía en la crónica son cada día más utilizados en la práctica clínica, a pesar de no estar incluidos todavía en las guías clínicas de la HD. La TC puede ser una exploración diagnóstica de primera elección en la hemorragia aguda masiva, sustituyendo a la angiografía, y una exploración diagnóstica complementaria a la cápsula endoscópica y la gammagrafía en la hemorragia crónica o recurrente cuando se sospecha un origen en el intestino delgado. La angiografía es actualmente un método terapéutico complementario a la endoscopia en el manejo de esta afección

Multielemental analysis of Antarctic soils using calibration free laser-induced breakdown spectroscopy

Laser-induced breakdown spectroscopy (LIBS) is a quick technique that allows the analysis of all types of samples without destroying them and with much reduced sample treatment. One of its many applications is the study of geological samples such as soils. Because of the complexity of the matrix, it is very difficult to find or manufacture standards for these types of samples. Therefore, a good alternative is to make use of a methodology, called Calibration Free (CF), where instead of using standards, the physical parameters of the plasma created by the interaction of the laser with the sample are studied and related to the elements and species that compose it. This methodology is followed to perform a multielemental quantitative analysis of soil samples from Antarctica. Two studies were made, differing in the optimization of the instrumental parameters in order to obtain the best possible spectra in the chosen spectral lines. In both cases, the signal to noise ratio (SNR) was used to evaluate the quality of the spectra, but in the second study a full factorial design 23 with center and axial points was developed to get better results. The choice of spectral lines was based on a series of criteria, being stricter in the second study. The samples were mainly composed of the following oxides: SiO2, Al2O3, Fe2O3, CaO, MgO, Na2O, TiO and K2O. In the second study, it was also possible to determine the species present in lower concentrations: Mn, Cr, V, Sr, Zr, BA and Li. The results were compared with those provided by ICP-OES analysis, obtaining close values for most oxides, especially in the second study. For minority elements, the CF-LIBS and the ICP-OES results were within the same order of magnitude in all cases except the Cr case. These results show that CF-LIBS can be very useful in the characterization of complex samples from remote regions, such as Antarctic soils

ACLIMATACIÓN AL ESTRÉS HÍDRICO DE PLANTAS DE UVA DE MESA cv. CRIMSON SEEDLESS CULTIVADAS EN MACETA

[ES] El objetivo de este estudio fue evaluar la capacidad de adaptación al estrés hídrico de uva de mesa cv. Crimson Seedless x Paulsen 1103 cultivadas en maceta bajo invernadero. Se aplicaron 5 tratamientos de riego: (i) CTL-1 y CTL-2; regados diariamente a capacidad de campo; (ii) RD, regado al 50% del CTL-1; (iii) PRDFIX, regado al 50% del CTL- 1 en una maceta de forma fija, y (iv) PRDALT regado al 50% del CTL-1, en una maceta de forma alterna. Transcurridos 30 días desde su aplicación, se suprimió el riego durante 7 días a excepción de CTL-1. Posteriormente se reanudo el riego, y todas las plantas fueron tratadas como CTL-1 durante 7 días. El comportamiento estomático de Crimson se caracterizó como isohídrico, dado que reducciones de gs por debajo de 40 mmol m-2 s -1 , mantuvieron valores de Ψt,md dentro de un rango constante. Las condiciones de déficit hídrico afectaron severamente a las plantas de los tratamientos PRDFIX y CTL-2, dado que, independientemente de la recuperación observada en los valores de gs y ACO2, los daños generados sobre su crecimiento vegetativo resultaron ser irreversibles. PRDALT y RD pueden ser utilizados con fines de programación de riegos.Conesa, M.; De La Rosa, J.; Montemurro, L.; García, M.; Domingo, R.; Pérez-Pastor, A. (2015). ACLIMATACIÓN AL ESTRÉS HÍDRICO DE PLANTAS DE UVA DE MESA cv. CRIMSON SEEDLESS CULTIVADAS EN MACETA. En XXXIII CONGRESO NACIONAL DE RIEGOS. Valencia 16-18 junio de 2015. Editorial Universitat Politècnica de València. https://doi.org/10.4995/CNRiegos.2015.1435OC

Autoantibodies against ACE2 and angiotensin type-1 receptors increase severity of COVID-19

The renin-angiotensin system (RAS) plays a major role in COVID-19. Severity of several inflammation-related diseases has been associated with autoantibodies against RAS, particularly agonistic autoantibodies for angiotensin type-1 receptors (AA-AT1) and autoantibodies against ACE2 (AA-ACE2). Disease severity of COVID-19 patients was defined as mild, moderate or severe following the WHO Clinical Progression Scale and determined at medical discharge. Serum AA-AT1 and AA-ACE2 were measured in COVID-19 patients (n = 119) and non-infected controls (n = 23) using specific solid-phase, sandwich enzyme-linked immunosorbent assays. Serum LIGHT (TNFSF14; tumor necrosis factor ligand superfamily member 14) levels were measured with the corresponding assay kit. At diagnosis, AA-AT1 and AA-ACE2 levels were significantly higher in the COVID-19 group relative to controls, and we observed significant association between disease outcome and serum AA-AT1 and AA-ACE2 levels. Mild disease patients had significantly lower levels of AA-AT1 (p < 0.01) and AA-ACE2 (p < 0.001) than moderate and severe patients. No significant differences were detected between males and females. The increase in autoantibodies was not related to comorbidities potentially affecting COVID-19 severity. There was significant positive correlation between serum levels of AA-AT1 and LIGHT (TNFSF14; rPearson = 0.70, p < 0.001). Both AA-AT1 (by agonistic stimulation of AT1 receptors) and AA-ACE2 (by reducing conversion of Angiotensin II into Angiotensin 1-7) may lead to increase in AT1 receptor activity, enhance proinflammatory responses and severity of COVID-19 outcome. Patients with high levels of autoantibodies require more cautious control after diagnosis. Additionally, the results encourage further studies on the possible protective treatment with AT1 receptor blockers in COVID-19Axencia Galega de Innovación (IN845D 2020/20). Spanish Ministry of Economy and Competitiveness (RTI2018-098830-B-I00). Spanish Ministry of Health (PI17/00828, RD16/0011/0016 and CIBERNED). Galician Government (XUGA, ED431C 2018/10, ED431G/05). FEDER (Regional European Development Fund)S

El yacimiento kárstico del Pleistoceno Superior de la Cueva del Camino en el Calvero de la Higuera (Pinilla del Valle, Madrid)

Depto. de Geodinámica, Estratigrafía y PaleontologíaFac. de Ciencias GeológicasTRUEpu