CH3SH conversion in a tubular flow reactor. Experiments and kinetic modelling

The use of non-conventional fuel sources, such as shale gas, brings new research requisites for its proper use in an environmental friendly manner. In this context, shale gas may include different sulphur containing compounds, such as methanethiol, that is also formed as intermediate during sulphur containing residues processing. The present work includes an experimental and kinetic modelling study of the oxidation of methanethiol, CH3SH, in a quartz flow tubular reactor at atmospheric pressure and in the 300–1400 K temperature range. The influence of the temperature, the O2 concentration and the presence of H2O on the conversion regime of CH3SH and the formation of different compounds has been analysed. The experimental results have been interpreted in terms of a detailed gas-phase mechanism compiled in the present work, and the elementary steps involved in the conversion of CH3SH have been identified. In general, oxidation of CH3SH is favoured by both oxygen level and temperature, while the presence of H2O does not modify the CH3SH conversion profile. The main sulphur containing products are SO2, H2S and CS2, pointing to a significant role of other products, apart from SO2, for the control of pollutant emissions

Stacking ensemble with parsimonious base models to improve generalization capability in the characterization of steel bolted components

This study presents a new soft computing method to create an accurate and reliable model capable of determining three key points of the comprehensive forcedisplacement curve of bolted components in steel structures. To this end, a database with the results of a set of finite element (FE) simulations, which represent real responses of bolted components, is utilized to create a stacking ensemble model that combines the predictions of different parsimonious base models. The innovative proposal of this study is using GA-PARSIMONY, a previously published GA-method which searches parsimonious models by optimizing feature selection and hyperparameter optimization processes. Therefore, parsimonious solutions created with a variety of machine learning methods are combined by means of a nested cross-validation scheme in a unique meta-learner in order to increase diversity and minimize the generalization error rate. The results reveal that efficiently combining parsimonious models provides more accurate and reliable predictions as compared to other methods. Thus, the informational model is able to replace costly FE simulations without significantly comprising accuracy and could be implemented in structural analysis software. © 2018 Elsevier B.V

Fe3O4-Au Core-Shell Nanoparticles as a Multimodal Platform for In Vivo Imaging and Focused Photothermal Therapy

In this study, we report the synthesis of gold-coated iron oxide nanoparticles capped with polyvinylpyrrolidone (Fe@Au NPs). The as-synthesized nanoparticles (NPs) exhibited good stability in aqueous media and excellent features as contrast agents (CA) for both magnetic resonance imaging (MRI) and X-ray computed tomography (CT). Additionally, due to the presence of the local surface plasmon resonances of gold, the NPs showed exploitable “light-to-heat” conversion ability in the near-infrared (NIR) region, a key attribute for effective photothermal therapies (PTT). In vitro experiments revealed biocompatibility as well as excellent efficiency in killing glioblastoma cells via PTT. The in vivo nontoxicity of the NPs was demonstrated using zebrafish embryos as an intermediate step between cells and rodent models. To warrant that an effective therapeutic dose was achieved inside the tumor, both intratumoral and intravenous routes were screened in rodent models by MRI and CT. The pharmacokinetics and biodistribution confirmed the multimodal imaging CA capabilities of the Fe@AuNPs and revealed constraints of the intravenous route for tumor targeting, dictating intratumoral administration for therapeutic applications. Finally, Fe@Au NPs were successfully used for an in vivo proof of concept of imaging-guided focused PTT against glioblastoma multiforme in a mouse model.Spanish Ministry of Economy, Industry and Competitiveness (CTQ2017-86655-R and BIO2017-84246-C2-1-R)Fondo Social de la DGA (grupos DGA) and by the Regional Ministry of Health of Andalusia (OH-0026-2018).Associate Laboratory for Green Chemistry—LAQVApplied Molecular Biosciences Unit –UCIBIOPortuguese national funds from FCT/MCTES (UIDB/04378/2020 and UIDB/50006/2020

Monitorización de la frecuencia cardíaca en las labores de extinción de incendios forestales, para la prevención de riesgos laborales

P. 6-26Ante la previsión de aumento de incendios forestales en la zona meditarránea,TRAGSA y la Fraternidad Muprespa analizan los aspectos derivados de la frecuencia cardiaca en las labores de extinción de incendios forestales. El trabajo físico del personal especialista en extinción de incendios forestales durante la extinción de incendios se realiza a una intensidad de esfuerzo que es lo suficientemente alta como para conllevar un elevado coste energético, y que se corresponde a una carga de trabajo que requiere y exige una buena condición física para afrontarla con las suficientes garantías y con el menor riesgo para la salud.N

Molecular Sites for the Positive Allosteric Modulation of Glycine Receptors by Endocannabinoids

Glycine receptors (GlyRs) are transmitter-gated anion channels of the Cys-loop superfamily which mediate synaptic inhibition at spinal and selected supraspinal sites. Although they serve pivotal functions in motor control and sensory processing, they have yet to be exploited as drug targets partly because of hitherto limited possibilities for allosteric control. Endocannabinoids (ECs) have recently been characterized as direct allosteric GlyR modulators, but the underlying molecular sites have remained unknown. Here, we show that chemically neutral ECs (e.g. anandamide, AEA) are positive modulators of α1, α2 and α3 GlyRs, whereas acidic ECs (e.g. N-arachidonoyl-glycine; NA-Gly) potentiate α1 GlyRs but inhibit α2 and α3. This subunit-specificity allowed us to identify the underlying molecular sites through analysis of chimeric and mutant receptors. We found that alanine 52 in extracellular loop 2, glycine 254 in transmembrane (TM) region 2 and intracellular lysine 385 determine the positive modulation of α1 GlyRs by NA-Gly. Successive substitution of non-conserved extracellular and TM residues in α2 converted NA-Gly-mediated inhibition into potentiation. Conversely, mutation of the conserved lysine within the intracellular loop between TM3 and TM4 attenuated NA-Gly-mediated potentiation of α1 GlyRs, without affecting inhibition of α2 and α3. Notably, this mutation reduced modulation by AEA of all three GlyRs. These results define molecular sites for allosteric control of GlyRs by ECs and reveal an unrecognized function for the TM3-4 intracellular loop in the allosteric modulation of Cys-loop ion channels. The identification of these sites may help to understand the physiological role of this modulation and facilitate the development of novel therapeutic approaches to diseases such as spasticity, startle disease and possibly chronic pain

Computational Treatment of Metalloproteins

Metalloproteins present a considerable challenge for modeling, especially when the starting point is far from thermodynamic equilibrium. Examples include formidable problems such as metalloprotein folding and structure prediction upon metal addition, removal, or even just replacement; metalloenzyme design, where stabilization of a transition state of the catalyzed reaction in the specific binding pocket around the metal needs to be achieved; docking to metal-containing sites and design of metalloenzyme inhibitors. Even more conservative computations, such as elucidations of the mechanisms and energetics of the reaction catalyzed by natural metalloenzymes, are often nontrivial. The reason is the vast span of time and length scales over which these proteins operate, and thus the resultant difficulties in estimating their energies and free energies. It is required to perform extensive sampling, properly treat the electronic structure of the bound metal or metals, and seamlessly merge the required techniques to assess energies and entropies, or their changes, for the entire system. Additionally, the machinery needs to be computationally affordable. Although a great advancement has been made over the years, including some of the seminal works resulting in the 2013 Nobel Prize in chemistry, many aforementioned exciting applications remain far from reach. We review the methodology on the forefront of the field, including several promising methods developed in our lab that bring us closer to the desired modern goals. We further highlight their performance by a few examples of applications

Tratamiento del dolor en los estudios de enfermería

Introduction: Diverse studies state insufficient formation of the personnel of Infirmary in the managing and treatment of the pain, being this one of the most frequent symptoms to treating in his professional exercise. Objectives: To verify the knowledges brings over of the pharmacology of the analgesics and the basic principles in the treatment of the pain among the students of infirmary and to inform the teachers to prioritize the above mentioned knowledges. Design: A survey was realized to 55 pupils (53 women and 2 males) of the third course of the School of Infirmary of our city. Material and methods: The questions gathered in crowds in two blocks: 1. Pharmacology of analgesics: to identify the "narcotic" medicaments of those who it are not. 2. Basic knowledges of the treatment of the pain: analgesic stairs, indications of the morphine, tolerance, etc., as well as the need of the pain and his attitude before whom he suffers it. Results: A 87% of the sample considered the cocaine to be a "narcotic", on the dolantina the information was dispersed, and a high percentage of them they could not fit powerful analgesics as the metamizol or ketorolaco. The level of basic knowledges in the treatment of the pain was acceptable, though we must bear in mind that in 25% they thought that the increase of the dose of morphine was due to the development of addiction. Conclusions: We observe the need to penetrate more into the fundamental pharmacology of the analgesics, must be priority in the formation of pregrado and it makes us happy to state the change towards a better knowledge of the basic principles of the treatment of the pain in the new generations of Infirmary.Introducción: Diversos estudios constatan insuficiente formación del personal de enfermería en el manejo y tratamiento del dolor, siendo este uno de los síntomas más frecuentes a tratar en su ejercicio profesional. Objetivos: Averiguar los conocimientos acerca de la farmacología de los analgésicos y los principios básicos en el tratamiento del dolor entre los estudiantes de enfermería e informar a los docentes para priorizar dichos conocimientos. Diseño: Se realizó una encuesta a los 55 alumnos (53 mujeres y 2 varones) de tercer curso de la Escuela de Enfermería de nuestra ciudad. Material y métodos: Las cuestiones se agruparon en dos bloques: Farmacología de analgésicos: identificar los fármacos "narcóticos" de los que no lo son. Conocimientos básicos del tratamiento del dolor: escalera analgésica, indicaciones de la morfina, tolerancia, etc., así como la necesidad del dolor y su actitud ante quien lo padece. Resultados: El 87% de la muestra consideró la cocaína como "narcótico", sobre la dolantina se dispersaron los datos y un alto porcentaje de ellos no supieron encuadrar analgésicos potentes como metamizol o ketorolaco. El nivel de conocimientos básicos en el tratamiento del dolor fue aceptable, aunque debemos tener en cuenta que en un 25% consideraron que el aumento de la dosis de morfina era debido al desarrollo de adicción. Conclusiones: Observamos la necesidad de profundizar más en la farmacología fundamental de los analgésicos, debiendo ser prioritaria en la formación de pregrado, y nos alegra constatar el cambio hacia un mejor conocimiento de los principios básicos del tratamiento del dolor en las nuevas generaciones de Enfermería

Passivity-Based Control: An Approach to Regulate Nonlinear Chemical Processes

This paper presents the development of a Passivity-Based Controller (PBCr) from a First-Order-Plus-Dead-Time model of the process. This approach results in a fixed structure controller that depends on the characteristic parameters of the model. This allows a unique controller of adjustable parameters that can be used in several processes. Computer simulations on a nonlinear chemical process judge the controller performance. The simulation results showed effectiveness and good performance for the studied case