Analysis of Ecuador's SCOPUS scientific production during the 2001-2020 period by means of standardized citation indicators.

An analysis of the scientific production of Ecuador is performed by means of the composite indicator computed for Ecuador-based authors as compared to their counterparts of other South American countries. The dataset employed was obtained from the Databricks platform of the ELSEVIER's International Center for Science Research, ICSR. Therefore, this analysis is limited to the metadata of the documents published in journals indexed in SCOPUS. Comparison of the results obtained for two decades: 2001-2010 and 2011-2020 showed that the number of Ecuador-based researchers has significantly increased in different areas of knowledge. Moreover, comparison between the total number of authors that worked in Ecuador at any given year of the 2011-2020 period and the number of authors that are still working in this country up to the date of the data extraction (i.e., June 2021) showed an average of ∼68% of permanency. Analysis of the percentage distribution in terms of range quarters of the composite indicator (i.e., Q4: 0-1.5, Q3: 1.5-3.0, Q2: 3.0-4.5, and Q1: 4.5-6.0) showed that nearly the totality of the Ecuador-based researchers has composite indicators that lay in the Q4 and Q3 ranges for all the scientific fields considered. The latter was observed to be an effect of the scientific impact of South American countries, with larger investments in science and technology in comparison to Ecuador (i.e., Argentina, Brazil, and Chile). Exclusion of this group of countries in the calculation of the composite indicator of Ecuador-based authors resulted in a noticeable increment of scientists with composite indicators within Q2. Finally, our results suggest, in agreement with previous studies, a correlation between the sustained growth of scientific productivity in the decade 2011-2020 with the scientific programs and policies created by the state, where the initiative of scientific culture is shown as a strategy for growth and development.

Utility of point-of-care vs reference laboratory testing for the evaluation of glucose levels.

AIMS: To assess the level of agreement between point-of-care and laboratory reference glucose values in defining glycaemic status. METHODS: We analysed 1292 overweight/obese, non-institutionalized participants, aged 40-65 years, in the San Juan Overweight Adults Longitudinal Study. Fasting venous blood glucose was determined using a point-of-care Bayer Contour Blood Glucose Meter and by Vitros System 250 instrument (laboratory). American Diabetes Association thresholds were used to classify participants into normoglycaemia (< 5.6 mmol/l), prediabetes (5.6 to 6.9 mmol/l), or diabetes groups (≥ 7 mmol/l). RESULTS: Bland-Altman plot analysis showed a slope of 0.04 (P=0.002) for the regression between the mean difference and the average of the two methods. The slopes were significantly different from zero among people with normoglycaemia (ß=-0.57, P<0.001), and prediabetes (ß=-0.75, P<0.001) but not among people with diabetes (ß=-0.02, P=0.68). When the prediabetes and diabetes groups were merged into one group, the slope was 0.01, and the glucose values remained similar using the two methods (P=0.76). CONCLUSION: Point-of-care blood glucose measurement may be useful to screen people with diabetes, and to assess glucose among individuals with diabetes where blood can be drawn, but laboratory tests are unavailable or untimely.

Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime.

Theoretical calculations focusing on the cleavage of the C-X bond in methyl halides (CH3X; X = Cl, Br, I) as mediated by CoI-based systems have been carried out using the hybrid functional ωB97-XD together with the basis set 6-311++G(2d,2p). A total of seven CoI-based compounds were evaluated: cob[I]alamin (CoICbl) in its base-on form and cobaloxime (CoICbx) with either no ligand or different ligands (either pyridine (PYR), tributylphosphine (TBP), dimethyl sulfide (DMS), cyclohexylisocyanide (CI), or 5,6-dimethylbenzimidazole (DMB)) at the lower axial position. For the large CoICbl system, an ONIOM scheme was employed, where the high layer was described at the DFT level and the low layer was computed using the semi-empirical method PM6. A full DFT model was employed for the CoICbx cases. An SN2-like mechanism was evaluated in all cases. The intrinsic reaction coordinate profiles suggested early transition states with activation energies of ≈ 12 kcal/mol, ≈ 10 kcal/mol, and ≈ 5 kcal/mol for C-Cl, C-Br, and C-I cleavage, respectively, which is consistent with the leaving group abilities of these halides. The evolutions of the atomic charges in and the bond orders of Co-C and C-X were computed, and the results confirmed the existence of early transition states (δBav≈ 40%), where the polarization Cδ+-Xδ- (%Ev ≈ 43%) is the determining factor in the reaction process. Finally, a comparison of all the determined parameters showed that the reaction in the DMB-CoICbx system resembles the process that occurs in the larger CoICbl, suggesting that the former system could be a reliable model for the study of reductive dehalogenation mediated by vitamin B12, which is key to the anaerobic microbiological treatment of halocarbon contaminants.

Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures.

In the present work, C-F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICbl) was theoretically studied at the ONIOM(BP86/6-311++G(d,p):PM6) + SMD level of theory. Dispersion effects were introduced by employing Grimme's empirical dispersion at the ONIOM(BP86-D/6-311++G(d,p):PM6) + SMD level. In the first stage of the study, cobalamin was characterized in terms of the coordination number of the central cobalt atom. The ONIOM(BP86/6-311++G(d,p):PM6) results showed that the base-off form of the system is slightly more stable than its base-on counterpart (ΔE = E base-off - E base-on ~ -2 kcal/mol). The inclusion of dispersive forces in the description of the system stabilizes the base-on form, which becomes as stable as its base-off counterpart. Moreover, in the latter case, the energy barrier separating both structures was found to be negligible, with a computed value of 1.02 kcal/mol. In the second stage of the work, the reaction CoICbl + CH3F → MeCbl + F- was studied considering the base-off and the base-on forms of CoICbl. The reaction that occurs in the presence of the base-on form of CoICbl was found to be kinetically more favorable (ΔE ≠ = 13.7 kcal/mol) than that occurring in the presence of the base-off form (ΔE ≠ = 41.2 kcal/mol). Further reaction-force analyses of the processes showed that the energy barrier to C-F bond cleavage arises largely due to structural rearrangements when the reaction occurs on the base-on form of the CoICbl complex, but is mainly due to electronic rearrangements when the reaction takes place on the base-off form of the complex. The latter behavior emerges from differences in the synchronicity of the bond strengthening/weakening processes along the reaction path; the base-on mode of CoICbl is able to decrease the synchronicity of the chemical events. This work gives new molecular-level insights into the role of Cbl-based systems in the cleavage of C-F bonds. These insights have potential implications for research into processes for degrading fluorine-containing pollutants.

Discovering key residues of dengue virus NS2b-NS3-protease: New binding sites for antiviral inhibitors design.

The NS2B-NS3 protease is essential for the Dengue Virus (DENV) replication process. This complex constitutes a target for efficient antiviral discovery because a drug could inhibit the viral polyprotein processing. Furthermore, since the protease is highly conserved between the four Dengue virus serotypes, it is probable that a drug would be equally effective against all of them. In this article, a strategy is reported that allowed us to identify influential residues on the function of the Dengue NS2b-NS3 Protease. Moreover, this is a strategy that could be applied to virtually any protein for the search of alternative influential residues, and for non-competitive inhibitor development. First, we incorporated several features derived from computational alanine scanning mutagenesis, sequence, structure conservation, and other structure-based characteristics. Second, these features were used as variables to obtain a multilayer perceptron model to identify defined groups (clusters) of key residues as possible candidate pockets for binding sites of new leads on the DENV protease. The identified residues included: i) amino acids close to the beta sheet-loop-beta sheet known to be important in its closed conformation for NS2b ii) residues close to the active site, iii) several residues evenly spread on the NS2b-NS3 contact surface, and iv) some inner residues most likely related to the overall stability of the protease. In addition, we found concordance on our list of residues with previously identified amino acids part of a highly conserved peptide studied for vaccine development.

The Vertical Dust Profile over Gale Crater, Mars.

We create a vertically coarse, but complete, vertical profile of dust mixing ratio from the surface to the upper atmosphere over Gale Crater, Mars, using the frequent joint atmospheric observations of the orbiting Mars Climate Sounder (MCS) and the Mars Science Laboratory (MSL) Curiosity rover. Using these data and an estimate of planetary boundary layer (PBL) depth from the MarsWRF general circulation model, we divide the vertical column into three regions. The first region is the Gale Crater PBL, the second is the MCS-sampled region, and the third is between these first two. We solve for a well-mixed dust mixing ratio within this third (middle) layer of atmosphere to complete the profile. We identify a unique seasonal cycle of dust within each atmospheric layer. Within the Gale PBL, dust mixing ratio maximizes near southern hemisphere summer solstice (Ls = 270°) and minimizes near winter solstice (Ls = 90-100°) with a smooth sinusoidal transition between them. However, the layer above Gale Crater and below the MCS-sampled region more closely follows the global opacity cycle and has a maximum in opacity near Ls = 240° and exhibits a local minimum (associated with the "solsticial pause" in dust storm activity) near Ls = 270°. With knowledge of the complete vertical dust profile, we can also assess the frequency of high-altitude dust layers over Gale. We determine that 36% of MCS profiles near Gale Crater contain an "absolute" high-altitude dust layer wherein the dust mixing ratio is the maximum in the entire vertical column.

Organic molecules in the Sheepbed Mudstone, Gale Crater, Mars.

The Sample Analysis at Mars (SAM) instrument on board the Mars Science Laboratory Curiosity rover is designed to conduct inorganic and organic chemical analyses of the atmosphere and the surface regolith and rocks to help evaluate the past and present habitability potential of Mars at Gale Crater. Central to this task is the development of an inventory of any organic molecules present to elucidate processes associated with their origin, diagenesis, concentration, and long-term preservation. This will guide the future search for biosignatures. Here we report the definitive identification of chlorobenzene (150-300 parts per billion by weight (ppbw)) and C2 to C4 dichloroalkanes (up to 70 ppbw) with the SAM gas chromatograph mass spectrometer (GCMS) and detection of chlorobenzene in the direct evolved gas analysis (EGA) mode, in multiple portions of the fines from the Cumberland drill hole in the Sheepbed mudstone at Yellowknife Bay. When combined with GCMS and EGA data from multiple scooped and drilled samples, blank runs, and supporting laboratory analog studies, the elevated levels of chlorobenzene and the dichloroalkanes cannot be solely explained by instrument background sources known to be present in SAM. We conclude that these chlorinated hydrocarbons are the reaction products of Martian chlorine and organic carbon derived from Martian sources (e.g., igneous, hydrothermal, atmospheric, or biological) or exogenous sources such as meteorites, comets, or interplanetary dust particles. KEY POINTS: First in situ evidence of nonterrestrial organics in Martian surface sediments Chlorinated hydrocarbons identified in the Sheepbed mudstone by SAM Organics preserved in sample exposed to ionizing radiation and oxidative condition.

Análisis de composición corporal y somatotipo de judokas infantiles y cadetes en el campeonato de españa 2012 / Analysis of body composition and somatotype of junior and cadet judokas in the 2012 spanish championship

El objetivo de este estudio es analizar la composición corporal y el somatotipo de judokas participantes en el campeonato escolar de España. Fueron estudiados 57 niños de categoría infantil (13,33±0,66 años) y 40 niños de categoría cadete (15,18±0,74 años) (n=97), mediante un fraccionamiento corporal tetracompartimental y el análisis del somatotipo según el método de Heath-Carter. En categoría infantil obtuvimos una media de 48,11% de masa muscular, 25,49% de masa residual, 14,80% de masa grasa y 11,56% de masa ósea. En categoría cadete, 47.67% de masa muscular, 25,25% de masa residual, 16,46% de masa grasa y 10,57% de masa ósea. Se encontraron diferencias significativas únicamente en el compartimiento de masa ósea entre ambos grupos. El somatotipo medio para ambas categorías es Ectomorfo Balanceado.

The aim of the study was to analyze body composition and somatotype of the judokas participants at the Spanish Junior Championship. We analyzed 97 male judokas (n= 97): 57 junior (13.33±0.66 years) and 40 cadets (15.18±0.74 years), through a Tetracompartimental Fractionation and the somatotype through a Heath-Carter method. In junior category, 48.11% of muscle mass, 25.49% of residual mass, 14.80% of fat mass and 11.56% of bone mass. In cadet category, 47.67% of muscle mass, 25.25% of residual mass, 16.46% of fat mass and 10.57% of bone mass. Significant differences were found only in the bone compartment between both groups. The average somatotype for both categories was Ectomorph Balanced.

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WITHDRAWN: Reply to Comment by Sierra Rayne and Kaya Forest on "Ab initio study of the structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its branched isomers"

This article has been withdrawn at the request of the author(s) and/or editor. The Publisher apologizes for any inconvenience this may cause. The full Elsevier Policy on Article Withdrawal can be found at http://www.elsevier.com/locate/withdrawalpolicy.

Ab initio study of the structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its branched isomers.

Structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its trifluoromethyl-branched isomers (i.e. 1-CF(3)- to 6-CF(3)-PFOS) were theoretically studied by means of ab initio density functional theory (DFT) calculations with the B3LYP functional and a 6-31++G(d,p) basis set. The anionic form of linear PFOS and its trifluromethyl-branched isomers were considered for the initial construction of the computational models; subsequently, H(+), Li(+), and Na(+) were added as counter-ions to study their effect on the properties under investigation. Insignificant changes with respect to the anions were observed in the structure of both the protonated and salt forms due to the presence of these counter-ions. However, important differences in the electrostatic potential maps as well as HOMO and LUMO molecular orbitals were observed for the various forms of PFOS. The linear and branched PFOS ions were identified as the most suitable compounds for interacting with charged species. Furthermore, in the linear anion, it was observed that the LUMO orbital is diffused along the whole fluoro-carbon chain, whereas it is localized to the region close to the ternary carbon in the 4-CF(3)-PFOS, 5-CF(3)-PFOS, and 6-CF(3)-PFOS isomers. The higher accessibility of the LUMO orbital in these branched anions suggests that they have a higher probability of reacting with free radicals when compared with the linear counterpart. This behavior is reflected in the experimental observation that only the branched PFOS isomers were susceptible to reductive defluorination by reduced vitamin B(12) as we previously reported. The relative stability of the linear and branched PFOS in their different forms computed by comparing their calculated Gibbs free energy showed that 1-CF(3)-, 6-CF(3)-, and linear PFOS are the most favorable structures from a thermodynamic point of view.

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.

IR spectra of pyrope Mg(3)Al(2)Si(3)O(12), grossular Ca(3)Al(2)Si(3)O(12) and andradite Ca(3)Fe(2)Si(3)O(12) garnets were simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. Two sets of 17 F(1u) Transverse Optical (TO) and Longitudinal Optical (LO) frequencies were generated, together with their intensities. Because the generation of LO modes requires knowledge of the high frequency dielectric constant epsilon(infinity) and Born effective charges, they were preliminary evaluated by using a finite field saw-tooth model and well localized Wannier functions, respectively. As a by-product, the static dielectric constant epsilon(0) was also obtained. The agreement of the present calculated wavenumbers (i.e. peak positions) with the available experimental data is excellent, in that the mean absolute difference for the full set of data smaller than 8 cm(-1). Missing peaks in experimental spectra were found to correspond to modes with low calculated intensities. Correspondence between TO and LO modes was established on the basis of the overlap between the eigenvectors of the two sets and similarity of isotopic shifts; as result, the so called LO-TO splitting could be determined. Animation of the normal modes was employed to support the proposed pairing.

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[Cystic lymphangioma of the adrenal glands. Case report]. / Linfangioma quístico de glándula suprarrenal. A propósito de un caso.

OBJECTIVE: Lymphangiomas are rare adrenal lesions, most of them asymptomatic. METHODS: We report one case of adrenal lymphangioma in a 41-year-old female patient with elevated serum catecholamine levels. RESULTS: Lymphangiomas are multicystic lesions covered by endothelium and with serous content, the differential diagnosis of which is mainly established with hemangioma and adenomatoid tumor. CONCLUSIONS: Surgical treatment is indicated in big lesions and symptomatic cases, which are left asymptomatic after surgery.

Aquaporin 4 regulation during acute and long-term experimental Herpes simplex virus encephalitis.

Structural damage of the central nervous system (CNS) often leads to severely disabling residual symptoms despite effective antiviral therapy during Herpes simplex virus encephalitis (HSVE). Edematous space-occupying lesions are pathological and neuroradiological well-known phenomena for this disease. The molecular mechanisms of brain edema development in HSVE are poorly understood, the regulation of water brain-blood barrier (BBB) permeability might be disturbed. Aquaporin 4 (AQP4) is the predominant aquaporin expressed in the brain. Aquaporin 1 (AQP1) plays a role in cerebrospinal fluid modulation. Previous studies suggest that alterations of AQP expression play an important role in the development of brain edema. The mRNA expression of AQP4, AQP1, of their physiologically associated proteins Alpha-syntrophin and KIR 4.1 and of the structural glial protein glial fibrillary acid protein (GFAP) was analyzed in a well-established mice model simulating the human disease. Our data demonstrate a significant down-regulation of AQP4 in the acute phase of disease and an up-regulation of AQP4 and AQP1 in the long term. These results reveal the complex transcription pattern of AQP4, AQP1, KIR 4.1, alpha-syntrophin, and GFAP during HSVE and suggest a role for AQP4 regulation in the pathophysiology of acute and long-term HSVE. AQP4 modulation could be a potential target for brain edema treatment during HSVE.

Pulmonary myofibroblastic pseudotumor: a rare surgical pathology.

Pulmonary myofibroblastic pseudotumors are rare surgical pathologies, of unknown origin, with benign behavior and a good prognosis if completely resected. We present a 21-year-old male with a solitary pulmonary nodule found during a routine chest X-ray with CT scan confirmation. After a 16-month follow-up, the nodule increased in size and the patient developed mild dyspnea. He underwent an elective left postero-lateral thoracotomy and excision of the mass with an upper lobectomy. Pathologic studies revealed a pulmonary myofibroblastic pseudotumor.

An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage.

A theoretical B3LYP study, adopting a polarized double-zeta quality Gaussian basis set, was performed to characterize acidic chabazite by using the periodic CRYSTAL03 program. Different Si/Al loadings (1/1, 3/1, 5/1, and 11/1) were considered, and for each of them the most stable aluminum distribution and location of the acidic proton, needed as charge balancer, were identified. With the optimal structures, the energy of formation and the anharmonic O-H stretching frequency were calculated with the latter being in good agreement with the experimental data. The B3LYP optimal position of H2 physisorbed at the acidic Brönsted sites of chabazite (Si/Al = 11/1 and 5/1) brings about an interaction energy definitely smaller than that derived from infrared spectroscopy, because of the known deficiencies of this functional to cope with dispersive interactions. The latter was included by means of an ONIOM-like procedure that combines periodic B3LYP energy with results at the MP2 level on selected clusters cut out of the chabazite framework. Adsorption of two H2 molecules for Si/Al = 5/1 chabazite showed a complete independence of each Brönsted site, and neither through-space nor intrastructure polarization effects are present. Within the periodic B3LYP approach shifts in both O-H and H-H anharmonic frequencies were also computed and compared with unperturbed values and with the available experimental results.

Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study.

The vibrational spectrum of the Si-free katoite hydrogarnet (116 atoms in the unit cell) has been calculated at the periodic ab initio quantum mechanical level with the CRYSTAL program, by using a Gaussian type basis set and the hybrid B3LYP Hamiltonian. The harmonic frequencies at the Gamma point have been obtained by diagonalizing the mass-weighted Hessian matrix, that is evaluated by numerical differentiation of the analytical first derivatives of the energy with respect to the atomic Cartesian coordinates. The parameters controlling the numerical differentiation, as well as the numerical integration of the exchange-correlation functional for the self-consistent field (SCF) calculation, are shown to affect the obtained frequencies by less than 3 cm-1. Before diagonalization, the dynamical matrix is transformed to a block diagonal form according to the irreducible representations of the point group, so that the 345 vibrational modes are automatically classified by symmetry. Various tools are adopted (graphical representation, isotopic substitution, "freezing" part of the unit cell) that permit a complete classification of normal modes and, in particular, an analysis of the modes in terms of simple models (octahedra modes, Ca modes, H stretching, bending, rotations). The harmonic OH stretching band (48 modes) is quite narrow (20 cm-1), indicating that the interaction among OH groups is very weak. As the OH stretching modes are known to be totally separable from the other modes and strongly anharmonic, the one-dimensional Schroedinger equation for the anharmonic oscillator is solved numerically for the two extreme situations, corresponding to the vibration of one decoupled OH and of all 48 OH groups moving in phase. The anharmonic frequencies are 3682 and 3673 cm-1, respectively, in good agreement with IR experiments (a single band at 3661 cm-1 with a width at half band height of 33 cm-1) and confirming that the interaction between OH groups is extremely weak.

¿Existe conciencia de gasto farmacéutico en la atención primaria reformada? / Is there awareness of pharmaceutical expenditure in the reformed primary care system?

Objetivo. Evaluar la efectividad de la retroinformación sobre farmacia para crear conciencia (conocimiento) de gasto farmacéutico (GF) entre los médicos de atención primaria (AP). Diseño. Estudio transversal, retrospectivo. Se realiza entrevista personal. Emplazamiento. La AP reformada de la Dirección de Atención Primaria (DAP) Sabadell (Barcelona).Participantes. Los 80 médicos de AP de la DAP que trabajan con equipos de atención primaria (EAP).Intervenciones. En función de la retroinformación personalizada sobre GF, se le pregunta a cada médico por el GF generado durante 1997 y el precio medio de la receta de activo y de pensionista. La prueba estadística utilizada ha sido la t de comparación de medias para datos apareados. El nivel exigido de significación ha sido de p < 0,05. Resultados. Del total de médicos entrevistados (80), se obtienen 71 respuestas para el GF anual y 76 para el precio medio de las recetas, tanto de activo como de pensionista. Se encuentran diferencias significativas entre el GF anual producido y el estimado cercanas a los 12 millones de pts. Las diferencias entre los precios medios reales de las recetas y los estimados también resultan significativas. Conclusiones. A la vista de los resultados obtenidos se concluye que no existe conciencia de GF entre los médicos de la AP reformada de nuestra DAP. Esto pondría en entredicho la eficacia de la retroinformación sobre farmacia para crear tal propósito. Dicha información debería ser más frecuente y rica en contenido, así como complementarse con otras medidas. (AU)