Hydrothermal Decomposition of Amino Acids and Origins of Prebiotic Meteoritic Organic Compounds

The organic compounds found in carbonaceous chondrite meteorites provide insight into primordial solar system chemistry. Evaluating the formation and decomposition mechanisms of meteoritic amino acids may aid our understanding of the origins of life and homochirality on Earth. The amino acid glycine is widespread in meteorites and other extraterrestrial environments; other amino acids, such as isovaline, are found with enantiomeric excesses in some meteorites. The relationship between meteoritic amino acids and other compounds with similar molecular structures, such as aliphatic monoamines and monocarboxylic acids is unclear; experimental results evaluating the decomposition of amino acids have produced inconclusive results about the preferred pathways, reaction intermediates, and if the conditions applied may be compatible with those occurring inside meteoritic parent bodies. In this work, we performed extensive tandem metadynamics, umbrella sampling, and committor analysis to simulate the neutral mild hydrothermal decomposition mechanisms of glycine and isovaline and put them into context for the origins of meteoritic organic compounds. Our ab initio simulations aimed to determine free energy profiles and decomposition pathways for glycine and isovaline. We found that under our modeled conditions, methylammonium, glycolic acid, and sec-butylamine are the most likely decomposition products. These results suggest that meteoritic aliphatic monocarboxylic acids are not produced from decomposition of meteoritic amino acids. Our results also indicate that the decomposition of L-isovaline prefers an enantioselective pathway resulting in the production of (S)-sec-butylamine

Teaching in rats Wistar under a paradigm of determined avoidance

Que los seres vivos aprenden es un hecho indiscutible. Al igual que cualquier otro proceso biológico, el aprendizaje es resultado de los mecanismos de la evolución. A esta temática se han dedicado muchas investigaciones. Sin embargo, hay otro hecho que aunque es simétrico con el de aprendizaje, posee características e implicaciones distintas; se trata de la enseñanza entre animales, fenómeno que se ha descuidado en los estudios de conducta animal, a pesar de su relevancia en un amplio rango de tópicos del comportamiento animal. Desde una perspectiva evolucionista, la enseñanza puede verse como un acto altruista o cooperativo que evolucionó por su aporte al éxito reproductivo, al promover el aprendizaje de otros, y aunque en los últimos diez años han aparecido diversas investigaciones relacionadas con el tema, tanto en mamíferos como en aves, aun son muchos los aspectos por delimitar, tales como los parámetros y las condiciones bajo los cuales el fenómeno ocurre. Se presenta una investigación realizada con el propósito de establecer si la enseñanza ocurre en ratas Wistar usando un procedimiento de evitación operante. Los datos indican que las madres le facilitan a sus crías su seguimiento, lo que podría ser considerado como una forma de enseñanza, en cuanto se coloca a las crías en un ambiente en el que las madres han sobrevividoTo say that the living beings learn is an incontrovertible fact, and in the same way that any other biological process, the learning process is the result of an evolutionary process; the most of investigations have been dedicated to the learning topic. However, there is another fact that although it is similar to the learning process, it has distinct characteristics and implications; it is the teaching between animals, this phenomenon has been neglected in the studies of the animal behavior, despite its relevance in an ample range of topics about the animal behavior. From an evolutionary perspective, the teaching can be seen as an altruistic act or a cooperative one, that promotes other people’s learning, and although in the last ten years have appeared diverse investigations related to the topic, in mammals and in birds, there are a lot of aspects to be delimited, such as the parameters and the conditions under which this phenomenon occurs. This investigation hopes to establish if the teaching occurs in Wistar rats using a procedure called operational avoidin

ATP dependent NS3 helicase interaction with RNA: insights from molecular simulations

Non-structural protein 3 (NS3) helicase from hepatitis C virus is an enzyme that unwinds and translocates along nucleic acids with an ATP-dependent mechanism and has a key role in the replication of the viral RNA. An inchworm-like mechanism for translocation has been proposed based on crystal structures and single molecule experiments. We here perform atomistic molecular dynamics in explicit solvent on the microsecond time scale of the available experimental structures. We also construct and simulate putative intermediates for the translocation process, and we perform non-equilibrium targeted simulations to estimate their relative stability. For each of the simulated structures we carefully characterize the available conformational space, the ligand binding pocket, and the RNA binding cleft. The analysis of the hydrogen bond network and of the non-equilibrium trajectories indicates an ATP-dependent stabilization of one of the protein conformers. Additionally, enthalpy calculations suggest that entropic effects might be crucial for the stabilization of the experimentally observed structures

Validation of the Food Purchase Task (FPT) in a clinical sample of smokers with overweight and obesity

[EN] Obesity is a major health problem associated with disease burden and mortality. In this context, analyzing food as a powerful reinforcer from a behavioral economics framework could be relevant for the treatment and prevention of obesity. The purposes of this study were to validate a food purchase task (FPT) in a clinical sample of Spanish smokers with overweight and obesity and to assess the internal structure of the FPT. We also analyzed the clinical utility of single-item breakpoint (i.e., commodity price that suppresses demand). A total of 120 smokers [% females: 54.2; Mage = 52.54; SD = 10.34] with overweight and obesity completed the FPT and weight/eating-related variables. Principal component analysis was used to examine the FPT structure, and a set of correlations were used to examine the relationship between the FPT, eating and weight-related variables. The FPT demonstrated robust convergent validity with other measures of eating. Higher food demand was related to higher food craving (r = .33), more binge eating problems (r = .39), more weight gain concerns (r = .35), higher frequency of both controlled (r = .37) and uncontrolled (r = .30) grazing, as well as to an eating style in response to emotions (r = .34) and external eating (r = .34). Of the demand indices, Intensity and Omax showed the highest magnitudes of effects. The FPT factors, persistence and amplitude, do not improve individual FPT indices; and the single-item breakpoint was not related to any eating or weight variable. The FPT is a valid measure of food reinforcement with potential clinical utility in smokers with obesity/overweight.S

Design of an X-ray irradiator based on a standard imaging X-ray tube with FLASH dose-rate capabilities for preclinical research

This work was funded by Comunidad de Madrid under project B2017/BMD-3888 PRONTO-CM "Protontherapy and nuclear techniques for oncology". Support by the Spanish Government (RTI 2018-098868-B-I00, RTC-2015-3772-1, XPHASE-LASER, CPP 2021-008751 NEW-MBI) , as well as European Regional and Resilience Funds, and the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No 793576 (CAP-PERAM) is acknowledged. This is a contribution for the Moncloa Campus of International Excellence, "Grupo de Física Nuclear-UCM", Ref. 910059. Part of the calculations of this work were performed in the "Cluster de Calculo para Técnicas Físicas", funded in part by UCM and in part by EU Regional Funds.We propose a new concept of small animal X-ray irradiator based on a conventional imaging X-ray tube for preclinical research. In this work we assessed its feasibility to deliver FLASH dose rates. Our design puts the imaging X-ray tube into a shielded cabinet, which makes the system affordable and suitable to use without disruption in existing laboratories and with minimum regulatory burden. Two conventional 150 kVp X-ray tubes were characterized with Gafchromic films for dose rates and dose uniformity. Monte Carlo simulations were also performed to model the irradiator, and the efficiencies of the tube and dose rates (with and without additional filtration) were calculated and compared with measurements. The feasibility of achieving ultra-high dose rates was determined from the rating charts provided by the manufacturer and measurements. The small animal irradiator proposed in this work was able to deliver conventional dose rate irradiation (0.5-1 Gy/min) at 150 kVp at 20 cm distance with minimum amount of filtration. FLASH irradiations (a 10 Gy dose delivered at >40 Gy/s) were also possible at the maximum capabilities of the tubes by placing the samples at the closest possible distances from the sources. A first prototype has already been built and characterized.Depto. de Estructura de la Materia, Física Térmica y ElectrónicaFac. de Ciencias FísicasTRUEComunidad de MadridGobierno de EspañaEuropean Regional and Resilience FundsEuropean Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grantMoncloa Campus of International Excellence, "Grupo de Fisica Nuclear-UCM"Universidad Complutense de Madrid (UCM)EU Regional Fundspu

Crystal structure, physicochemical properties, Hirshfeld surface analysis and antibacterial activity assays of transition metal complexes of 6-methoxyquinoline

Five monomeric complexes of Co(ii), Cu(ii), Ni(ii), Zn(ii) and Ag(i) with 6-methoxyquinoline (6-MeOQ) as ligand have been prepared, and their crystal structures have been determined by single X-ray diffractions. The Cu(ii), Ni(ii) and Zn(ii) complexes are formulated as M(6-MeOQ) 2 Cl 2 , completing MN 2 Cl 2 coordination spheres. On the other hand, Co(ii) and Ag(i) compounds are ionic with formulae [Ag(6-MeOQ) 2 ] + NO 3 - and H(6-MeOQ) + [Co(6-MeOQ)Cl 3 ] - (where H(6-MeOQ) + is the protonated ligand). Hirshfeld surface analysis was employed to study the intermolecular interactions in the crystal lattices and from these studies it was found that π-stacking contacts play an important role. Besides, the complexes have been characterized by FTIR, UV-visible and emission spectroscopies. The singlet oxygen production and fluorescence quantum yields were measured for all the complexes employing steady-state methodologies. Finally, the antibacterial activity of the complexes was screened against both Gram-positive and Gram-negative bacteria.Centro de Química InorgánicaInstituto de Física La Plat

Invasive pulmonary aspergillosis in heart transplant recipients: Is mortality decreasing

Introduction: Infection remains a major complication among heart transplant (HT) recipients, causing approximately 20% of deaths in the first year after transplantation. In this population, Aspergillus spp. can have various clinical presentations including invasive pulmonary aspergillosis (IPA), with high mortality (53-78%). Objectives: To establish the characteristics of IPA infection in HT recipients and their outcomes in our center. Methods: Among 328 HTs performed in our center between 1998 and 2016, we identified five cases of IPA. Patient medical records were examined and clinical variables were extracted. Results: All cases were male, and mean age was 62 years. The most common indication for HT was non-ischemic dilated cardiomyopathy. Productive cough was reported as the main symptom. The radiological assessment was based on chest X-ray and chest computed tomography. The most commonly reported radiographic abnormality was multiple nodular opacities in both techniques. Bronchoscopy was performed in all patients and Aspergillus fumigatus was isolated in four cases on bronchoalveolar lavage culture. Treatment included amphotericin in four patients, subsequently changed to voriconazole in three, and posaconazole in one patient, with total treatment lasting an average of 12 months. Neutropenia was found in only one patient, renal failure was observed in two patients, and concurrent cytomegalovirus infection in three patients. All patients were alive after a mean follow-up of 18 months. Conclusions: IPA is a potentially lethal complication after HT. Early diagnosis and prompt initiation of aggressive treatment are the cornerstone of better survival

Improved metal-graphene contacts for low-noise, high-density microtransistor arrays for neural sensing

Poor metal contact interfaces are one of the main limitations preventing unhampered access to the full potential of two-dimensional materials in electronics. Here we present graphene solution-gated field-effect-transistors (gSGFETs) with strongly improved linearity, homogeneity and sensitivity for small sensor sizes, resulting from ultraviolet ozone (UVO) contact treatment. The contribution of channel and contact region to the total device conductivity and flicker noise is explored experimentally and explained with a theoretical model. Finally, in-vitro recordings of flexible microelectrocorticography (μ-ECoG) probes were performed to validate the superior sensitivity of the UVO-treated gSGFET to brain-like activity. These results connote an important step towards the fabrication of high-density gSGFET μ-ECoG arrays with state-of-the-art sensitivity and homogeneity, thus demonstrating the potential of this technology as a versatile platform for the new generation of neural interfaces