Ab Initio Study of AgGaSe2 Chalcopyrite Under Extreme Conditions

En este trabajo se ha realizado un estudio de las propiedades estructurales, elásticas y vibracionales del AgGaSe2, cuya estructura pertenece a la familia de las calcopiritas, y de su evolución con la presión. Se utilizan cálculos computacionales basados en primeros principios (Ab Initio) que permiten obtener de forma precisa simulaciones de las propiedades que experimentalmente serían costosas de estudiar o difícilmente accesibles en los laboratorios. Este tipo de herramientas permiten estudiar el comportamiento de los materiales cuando se someten a condiciones extremas de presión y temperatura que se dan, por ejemplo, en el interior de La Tierra. La estructura y propiedades dinámicas de un cristal determinan una amplia variedad de comportamientos, tanto micro como macroscópicos: difracción, constantes elásticas, absorción, scattering... Se utilizará el software Vienna Ab-Initio Simulation Package (VASP) [1] para la realización de los cálculos teóricos a partir de las posiciones atómicas obtenidas de la literatura.In this work we have perform a study of the structural, elastic and vibrational properties of the chalcopyrite AgGaSe2 and their evolution under pressure. Computational calculations based on first principles have been used to obtain the results. They allow to obtain, in a precise way, simulations of results which experimentally would be very costly or hard to reproduce in the laboratories. This kind of tools allow the study of the behaviour of the materials when they are under extreme pressure and temperature conditions which exist, for example, in the interior of the Earth. We will use the Vienna Ab-Initio Simulation Package (VASP) [1] software to make the theoretical calculations using the atomic positions obtained from the literature

Drug solubility prediction with support vector machines on graphic processor units

En este trabajo se emplean métodos de inteligencia computacional, tales como las máquinas de soporte vectorial (MSV) para optimizar la predicción de la solubilidad de compuestos. Estas se entrenan con una base de datos de compuestos solubles e insolubles conocidos, y dicha información es posteriormente empleada para mejorar la predicción obtenida mediante cribado virtual. Los grandes avances en el campo de la computación de alto rendimiento ofrecen nuevas oportunidades en la simulación de sistemas biológicos y aplicaciones en bioinformática, biología computacional y química computacional. El uso de bases de datos de mayor tamaño aumenta las posibilidades en la generación de candidatos potenciales, pero el tiempo de cálculo necesario no sólo aumenta con el tamaño de la base de datos, sino también con la exactitud de los métodos de cribado virtual (CV) y del modelo. Se discuten los beneficios del uso de arquitecturas masivamente paralelas, en particular las unidades de procesamientos gráfico, demostrando empíricamente que están bien adaptadas para la aceleración de las MSV, obteniendo una aceleración de hasta 45 veces, en comparación con su versión secuencial.In this work we discuss the benefits of using computational intelligence methods, like Support Vector Machines (SVM) for the optimization of the prediction of compounds solubility. SVMs are trained with a database of known soluble and insoluble compounds, and this information is being exploited afterwards to improve Virtual Screening (VS) prediction. The landscape in the high performance computing arena opens up great opportunities in the simulation of relevant biological systems and for applications in bioinformatics, computational biology and computational chemistry. Larger databases increase the chances of generating hits or leads, but the computational time needed for the calculations increases not only with the size of the database but also with the accuracy of the VS methods and the model. We discussed the benefits of using massively parallel architectures, in particular graphics processing units. We empirically demonstrate that GPUs are well-suited architecture for the acceleration of SVM, obtaining up to 15 times sustained speedup compared to its sequential counterpart version.Este trabajo ha sido parcialmente financiado por los proyectos: NILS Mobility Project 012-ABEL-CM-2014A y Fundación Séneca 18946/JLI/13

Improving drug discovery using a neural networks based parallel scoring function

Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. Most VS methods suppose a unique binding site for the target, but it has been demonstrated that diverse ligands interact with unrelated parts of the target and many VS methods do not take into account this relevant fact. This problem is circumvented by a novel VS methodology named BINDSURF that scans the whole protein surface to find new hotspots, where ligands might potentially interact with, and which is implemented in massively parallel Graphics Processing Units, allowing fast processing of large ligand databases. BINDSURF can thus be used in drug discovery, drug design, drug repurposing and therefore helps considerably in clinical research. However, the accuracy of most VS methods is constrained by limitations in the scoring function that describes biomolecular interactions, and even nowadays these uncertainties are not completely understood. In order to solve this problem, we propose a novel approach where neural networks are trained with databases of known active (drugs) and inactive compounds, and later used to improve VS predictions.This work has been jointly supported by the Fundación Séneca (Agencia Regional de Ciencia y Tecnología de la Región de Murcia) under grant 15290/PI/2010, by the Spanish MINECO and the European Commission FEDER funds under grants TIN2009-14475-C04 and TIN2012-31345, and by the Catholic University of Murcia (UCAM) under grant PMAFI/26/12. This work was partially supported by the computing facilities of Extremadura Research Centre for Advanced Technologies (CETA-CIEMAT), funded by the European Regional Development Fund (ERDF). CETA-CIEMAT belongs to CIEMAT and the Government of Spain

Synergistic theoretical and experimental study on the ion dynamics of bis(trifluoromethanesulfonyl)imide-based alkali metal salts for solid polymer electrolytes

Model validation of a well-known class of solid polymer electrolyte (SPE) is utilized to predict the ionic structure and ion dynamics of alternative alkali metal ions, leading to advancements in Na-, K-, and Cs-based SPEs for solid-state alkali metal batteries. A comprehensive study based on molecular dynamics (MD) is conducted to simulate ion coordination and the ion transport properties of poly(ethylene oxide) (PEO) with lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt across various LiTFSI concentrations. Through validation of the MD simulation results with experimental techniques, we gain a deeper understanding of the ionic structure and dynamics in the PEO/LiTFSI system. This computational approach is then extended to predict ion coordination and transport properties of alternative alkali metal ions. The ionic structure in PEO/LiTFSI is significantly influenced by the LiTFSI concentration, resulting in different lithium-ion transport mechanisms for highly concentrated or diluted systems. Substituting lithium with sodium, potassium, and cesium reveals a weaker cation-PEO coordination for the larger cesium-ion. However, sodium-ion based SPEs exhibit the highest cation transport number, indicating the crucial interplay between salt dissociation and cation-PEO coordination for achieving optimal performance in alkali metal SPEs.The research was supported by funding as a part of the DESTINY PhD program, funded by the European Union's Horizon2020 research and innovation program under the Marie Skłodowska-Curie Actions COFUND (Grant No. 945357), and funding through the Basque Government PhD Grant. The authors also acknowledge funding from ‘Departamento de Educación, Política Lingüística y Cultura del Gobierno Vasco’ (Grant No. IT1358-22), the Basque Government (PRE_2022_1_0034), and thank SGI/IZO-SGIker UPV/EHU for providing supercomputing resources

Effect of an Exogenous Phytase on Growth Performance in Growing Holstein Calves

The aim of this study was to evaluate the effect on the productive performance, apparent digestibility of DM, serum phosphorus and phosphorus balance in Holstein calves which received a high concentrate diet with different doses of exogenous phytase for a period of 60d. The experiment was conducted with a completely randomized design with three treatments of eight calves each, the treatment included dietary supplementation of exogenous phytase at 0, 12 and 24 g/ton. Phytase inclusion increased (P0.05) on DM intake, feed conversion and DM digestibility. Adding phytase in the diet decreased phosphorus excretion in faeces (P<0.05) showing a significant linear increase with increasing level of supplementation (the values being 9.96, 9.14 and 8.13 g/d) which, in turn, increased the P retention (4.69, 5.37 and 6.45 g/d, resectively, for the three groups). In conclusion, supplementation of phytase could improve the growth performance of calves without any discernible effects on feed intake or digestibility of nutrients

Molecular-Level Insight into Charge Carrier Transport and Speciation in Solid Polymer Electrolytes by Chemically Tuning Both Polymer and Lithium Salt

The advent of Li-metal batteries has seen progress toward studies focused on the chemical modification of solid polymer electrolytes, involving tuning either polymer or Li salt properties to enhance the overall cell performance. This study encompasses chemically modifying simultaneously both polymer matrix and lithium salt by assessing ion coordination environments, ion transport mechanisms, and molecular speciation. First, commercially used lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) salt is taken as a reference, where F atoms become partially substituted by one or two H atoms in the −CF3 moieties of LiTFSI. These substitutions lead to the formation of lithium(difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide (LiDFTFSI) and lithium bis(difluoromethanesulfonyl)imide (LiDFSI) salts. Both lithium salts promote anion immobilization and increase the lithium transference number. Second, we show that exchanging archetypal poly(ethylene oxide) (PEO) with poly(ε-caprolactone) (PCL) significantly changes charge carrier speciation. Studying the ionic structures of these polymer/Li salt combinations (LiTFSI, LiDFTFSI or LiDFSI with PEO or PCL) by combining molecular dynamics simulations and a range of experimental techniques, we provide atomistic insights to understand the solvation structure and synergistic effects that impact macroscopic properties, such as Li+ conductivity and transference number.The authors acknowledge support from the European Commission grant for Erasmus Mundus Joint Master’s Degree MESC+ under Framework Agreement Number 2018-1424/001-001-EMJMD, the EU Marie Sklodowska-Curie COFUND DESTINY project under Grant Agreement No. 945357, and the Basque Government PhD Grant. H.M. acknowledges funding from the “Departamento de Educación, Política Lingüística y Cultura del Gobierno Vasco” (Grant IT1358-22). They also thank SGI/IZO-SGIker UPV/EHU for supercomputing resources

One health approach to identify research needs on Rhipicephalus microplus ticks in the Americas

We aim to provide a harmonized view of the factors that affect the survival and promote the spread of R. microplus in the Neotropics, approaching its different facets of biology, ecology, distribution, and control. We review the interactions among environmental niche, landscape fragmentation, vegetal coverage (abiotic traits), and the biotic aspects of its ecology (abundance of domesticated or wild competent hosts), proposing emerging areas of research. We emphasize a holistic view integrating an economically and ecologically sustainable control of infestations and transmitted pathogens by R. microplus in the Neotropics. Examples of research link the trends of climate, the composition of the community of hosts, the landscape features, and a tailored management based on ecological grounds. Our view is that factors driving the spread of R. microplus are complex and deeply interrelated, something that has been seldom considered in control strategies. The effects of climate may affect the dynamics of wildlife or the landscape composition, promoting new patterns of seasonal activity of the tick, or its spread into currently free areas. In this paper we encourage a One Health approach highlighting the main aspects governing the components of the tick’s life cycle and its interactions with livestock and wild animals.EEA RafaelaFil: Estrada-Peña, Agustin. Universidad de Zaragoza. Facultad de Veterinaria. Departamento de Patología Animal; EspañaFil: Estrada-Peña, Instituto Agroalimentario de Aragón, Research Group in Emerging Zoonoses; EspañaFil: Rodriguez Mallon, Alina. Center for Genetic Engineering and Biotechnology. Animal Biotechnology Department; CubaFill: Bermudez, Sergio. Instituto Conmemorativo Gorgas de Estudios de la Salud; PanamáFill: Domingos, Ana. Universidade Nova de Lisboa. Instituto de Higiene e Medicina Tropical. Global Health and Tropical Medicine; PortugalFill: Estrada Garcia, Mario Pablo. Center for Genetic Engineering and Biotechnology; CubaFil: Labruna, Marcelo. Universidade de São Paulo. Faculdade de Medicina Veterinaria e Zootecnia. Departamento de Medicina Veterinaria Preventiva e Saude Animal; BrasilFil: Merino, Octavio. University of Tamaulipas. Faculty of Veterinary Medicine; MexicoFil: Nava, Santiago. Instituto Nacional de Tecnología Agropecuaria (INTA). Estación Experimental Agropecuaria Rafaela; ArgentinaFil: Nava, Santiago. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Nava, Santiago. Instituto Nacional de Tecnología Agropecuaria. Instituto de Investigación de la Cadena Láctea (IDICAL); ArgentinaFil: Tarragona, Evelina. Instituto Nacional de Tecnología Agropecuaria (INTA). Estación Experimental Agropecuaria Rafaela. Instituto de Investigación de la Cadena Láctea (IDICAL); ArgentinaFil: Tarragona, Evelina. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Investigación de la Cadena Láctea (IDICAL); ArgentinaFil: Venzal, José Manuel. Universidad de la República. CENUR Litoral Norte-Salto. Facultad de Veterinaria. Laboratorio de Vectores y Enfermedades Transmitidas; UruguayFil: De La Fuente, José. Instituto de Investigación en Recursos Cinegéticos; EspañaFil: Mosqueda, Juan. Autonomous University of Queretaro. College of Natural Sciences. Immunology and Vaccines Laboratory; MexicoFil: Lleonart Cruz, Ricardo. Instituto de Investigaciones Científicas y Servicios de Alta Tecnología (INDICASAT AIP); PanamáFil: Lleonart Cruz, Ricardo. Sistema Nacional de Investigación (SNI); Panam

Bioética. El final de la vida y las voluntades anticipadas

Esta obra contiene textos elaborados por investigadores de diferentes áreas del conocimiento: medicina, filosofía, derecho, entre otras especialidades, pertenecientes a distintos países: España, Chile y México. El objetivo principal de este libro es servir de referente teórico a otros investigadores de bioética, y especialmente a los que son o desean estar especializados en la comprensión del final de la vida y las voluntades anticipadas en el ámbito sanitario en cualquier país del mundo

Famílies botàniques de plantes medicinals

Facultat de Farmàcia, Universitat de Barcelona. Ensenyament: Grau de Farmàcia, Assignatura: Botànica Farmacèutica, Curs: 2013-2014, Coordinadors: Joan Simon, Cèsar Blanché i Maria Bosch.Els materials que aquí es presenten són els recull de 175 treballs d’una família botànica d’interès medicinal realitzats de manera individual. Els treballs han estat realitzat per la totalitat dels estudiants dels grups M-2 i M-3 de l’assignatura Botànica Farmacèutica durant els mesos d’abril i maig del curs 2013-14. Tots els treballs s’han dut a terme a través de la plataforma de GoogleDocs i han estat tutoritzats pel professor de l’assignatura i revisats i finalment co-avaluats entre els propis estudiants. L’objectiu principal de l’activitat ha estat fomentar l’aprenentatge autònom i col·laboratiu en Botànica farmacèutica