Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration

A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer simulations, including the polarizable character of the solvent, is proposed. The method is based on the hydrated ion concept that has been previously tested for the case of Cr3+ aqueous solutions [J. Phys. Chem. 100, 11748 (1996)]. In the present work, the interaction potential of [Cr(H2O6)]3+ with water has been adapted to a water model that accounts for the polarizable character of the solvent by means of a mobile charge harmonic oscillator representation (MCHO model) [J. Chem. Phys. 93, 6448 (1990)]. Monte Carlo simulations of the Cr3+ hexahydrate plus 512 water molecules have been performed to study the energetics and structure of the ionic solution. The results show a significant improvement in the estimate of the hydration enthalpy [ LlHhydr(Cr3+)=-1109.6:±70 kcal/mol] that now matches the experimental value within the uncertainty of this magnitude. The use of the polarizable water model lowers by �140 kcal/mol the statistical estimation of the [Cr(H2O6)]3+ hydration enthalpy compared to the nonpolarizable model. (-573 kcal/mol for the polarizable model vs -714 kcal/mol for the nonpolarizable one.) This improvement reflects a more accurate treatment of the many-body nonadditive effects.Dirección General de Investigaciones Científica y Técnica PB95-0549DGAPA-UNAM ES-112896CONACyT L004-

Early Molecular Responses of Tomato to Combined Moderate Water Stress and Tomato Red Spider Mite Tetranychus evansi Attack

Interaction between plants and their environment is changing as a consequence of the climate change and global warming, increasing the performance and dispersal of some pest species which become invasive species. Tetranychus evansi also known as the tomato red spider mite, is an invasive species which has been reported to increase its performance when feeding in the tomato cultivar Moneymaker (MM) under water deficit conditions. In order to clarify the underlying molecular events involved, we examined early plant molecular changes occurring on MM during T. evansi infestation alone or in combination with moderate drought stress. Hormonal profiling of MM plants showed an increase in abscisic acid (ABA) levels in drought-stressed plants while salicylic acid (SA) levels were higher in drought-stressed plants infested with T. evansi, indicating that SA is involved in the regulation of plant responses to this stress combination. Changes in the expression of ABA-dependent DREB2, NCED1, and RAB18 genes confirmed the presence of drought-dependent molecular responses in tomato plants and indicated that these responses could be modulated by the tomato red spider mite. Tomato metabolic profiling identified 42 differentially altered compounds produced by T. evansi attack, moderate drought stress, and/or their combination, reinforcing the idea of putative manipulation of tomato plant responses by tomato red spider mite. Altogether, these results indicate that the tomato red spider mite acts modulating plant responses to moderate drought stress by interfering with the ABA and SA hormonal responses, providing new insights into the early events occurring on plant biotic and abiotic stress interaction

Projected social costs of CO2 emissions from forest losses far exceed the sequestration benefits of forest gains under global change

Forest cover gains and losses occur in response to complex environmental and anthropogenic pressures. Yet the impact of forest gains and losses on the provision of ecosystem services differs markedly. Here we investigate the social costs of potential forest carbon change in Australia's intensive agricultural region from 2015 to 2050 using spatial forest cover change and forest carbon models combined with climate and socioeconomic projections. More than 24,000 possible scenarios were used to identify the trend and lower and upper bounds of forest cover/carbon change. Net deforestation (3.5 million hectares, Mha)under the lower bound forest cover (LBFC)projection was around one-third less than net reforestation (4.8 Mha)under the upper bound forest cover (UBFC)projection by 2030. However, the CO emissions (1.3 Gigatons of CO , GtCO )from deforestation were more than double the sequestration (0.5 GtCO )from reforestation. The social costs (up to 134 billion dollars)of the LBFC were almost five times the benefits of the UBFC (up to 28 billion dollars). The asymmetry decreased over time but persisted to 2050. This shows the markedly different social costs of potential forest carbon losses and gains under global change, evidence which can be useful to policymakers, stakeholders, and practitioners

Exploration of copper oxide nanoneedle electrosynthesis applied in the degradation of methylene blue

In this study, we report a low cost, fast and unexplored electrochemical synthesis strategy of copper oxide nanoneedles films as well as their morphological and chemical characterization. The nanostructured films were prepared using electrochemical anodization in alkaline electrolyte solutions of ethylene glycol, water and fluoride ions. The film morphology shows nanoneedle-shaped structures, with lengths up to 1–2 µm; meanwhile, high-resolution X-ray photoelectron spectroscopy (HRXPS) and spectroscopy Raman analyses indicate that a mixture of Cu(II) and Cu(I) oxides, or only Cu(I) oxide, is obtained as the percentage of water in the electrolyte solution decreases. A preliminary study was also carried out for the photocatalytic degradation of the methylene blue (MB) dye under irradiation with simulated sunlight in the presence of the nanoneedles obtained, presenting a maximum degradation value of 88% of MB and, thus, demonstrating the potential characteristics of the material investigated in the degradation of organic dyes.Fil: Oyarzún, Diego P.. Universidad de Atacama.; ChileFil: Tello, Alejandra. Universidad de Atacama.; ChileFil: Sánchez, Julio. Universidad de Santiago de Chile; ChileFil: Boulett, Andrés. Universidad de Santiago de Chile; ChileFil: Linarez Pérez, Omar Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Martin-Trasanco, Rudy. Universidad Tecnologica Metropolitana; ChileFil: Pizarro, Guadalupe Del C.. Universidad Tecnologica Metropolitana; ChileFil: Flores, Marcos. Universidad de Chile; ChileFil: Zúñiga, César. Universidad de Las Américas.; Ecuado

The relationship of the atlantic diet with cardiovascular risk factors and markers of arterial stiffness in adults without cardiovascular disease

[EN]Abstract: Background: Studying the adherence of the population to the Atlantic Diet (AD) could be simplified by an easy and quickly applied dietary index. The aim of this study is to analyse the relationship of an index measuring compliance with recommendations regarding the Atlantic diet and physical activity with cardiovascular disease risk factors, cardiovascular risk factors, obesity indexes and arterial stiffness markers. Methods: We included 791 individuals from the EVIDENT study (lifestyles and arterial ageing), (52.3 ± 12 years, 61.7% women) without cardiovascular disease. Compliance with recommendations on AD was collected through the responses to a food frequency questionnaire, while physical activity was measured by accelerometer. The number of recommendations being met was estimated using a global scale between 0 and 14 points (a higher score representing greater adherence). Blood pressure, plasma lipid and glucose values and obesity rates were measured. Cardiovascular risk was estimated with the Framingham equation. Results: In the overall sample, 184 individuals (23.3%) scored between 0–3 on the 14-point index we created, 308 (38.9%) between 4 and 5 points, and 299 (37.8%) 6 or more points. The results of multivariate analysis yield a common tendency in which the group with an adherence score of at least 6 points shows lower figures for total cholesterol (p = 0.007) and triglycerides (p = 0.002). Similarly, overall cardiovascular risk in this group is the lowest (p < 0.001), as is pulse wave velocity (p = 0.050) and the mean values of the obesity indexes studied (p < 0.05 in all cases). Conclusion: The rate of compliance with the Atlantic diet and physical activity shows that greater adherence to these recommendations is linked to lower cardiovascular risk, lower total cholesterol and triglycerides, lower rates of obesity and lower pulse wave velocity values.This study was funded by the Spanish Ministry of Science and Innovation (MICINN) and the Carlos III Health Institute/European Regional Development Fund (ERDF) (FIS: PI13/00618, PI13/01526, PI13/00058, PI13/01635, PI13/02528, PI12/01474; RETICS: RD12/0005, RD16/0007), the Regional Health Administration of Castilla and León (GRS 1191/B/15, GRS 909/B/14, GRS 770/B/13) and the Infosalud Foundation. None of the funders were involved in the design, implementation, analysis or interpretation of the data

Circulating clonotypic B cells in multiple myeloma and monoclonal gammopathy of undetermined significance

This is an open-access paper.The B-cell compartment in which multiple myeloma stem cells reside remains unclear. We investigated the potential presence of mature, surface-membrane immunoglobulin-positive B lymphocytes clonally related to the tumor bone marrow plasma cells among different subsets of peripheral blood B cells from ten patients (7 with multiple myeloma and 3 with monoclonal gammopathies of undetermined significance). The presence of clonotypic immunoglobulin heavy chain gene rearrangements was determined in multiple highly-purified fractions of peripheral blood B-lymphocytes including surface-membrane IgM+ CD27- naïve B-lymphocytes, plus surface-membrane IgG+, IgA+ and IgM+ memory CD27+ B cells, and normal circulating plasma cells, in addition to (mono)clonal plasma cells, by a highly-specific and sensitive allele-specific oligonucleotide polymerase chain reaction directed to the CDR3 sequence of the rearranged IGH gene of tumor plasma cells from individual patients. Our results showed systematic absence of clonotypic rearrangements in all the different B-cell subsets analyzed, including M-compo-nent isotype-matched memory B-lymphocytes, at frequencies <0.03 cells/mL (range: 0.0003-0.08 cells/mL); the only exception were the myeloma plasma cells detected and purified from the peripheral blood of four of the seven myeloma patients. These results indicate that circulating B cells from patients with multiple myeloma and monoclonal gammopathies of undetermined significance are usually devoid of clonotypic B cells while the presence of immunophenotypically aberrant myeloma plasma cells in peripheral blood of myeloma patients is a relatively frequent finding.This work was supported by grants from European Union FP6 STREP MSCNet (N. E06005FF), Cooperative Research Thematic Network on Cancer (RTICs; RTICC RD06/0020/0035-FEDER, RD06/0020/0006, RD12/0036/0048, RD12/0036/0069 and G03/136), Instituto de Salud Carlos III/Subdirección General de Investigación Sanitaria Ministerio de Sanidad y Consumo (FIS: PI060339; 02/0905; 01/0089/01-02;PS09/01897, and PI06/0824-FEDER), Asociacion Española Contra el Cancer AECC (GCB120981SAN) and Gerencia Regional de Salud de Castilla y León; Ayuda de Excelencia de Castilla y León, Consejería de Educación (EDU/894/2009, GR37) Junta de Castilla y León, Valladolid, Spain. LST received a CAPES/Ministério da Educação scholarship from the Brazilian Government.Peer Reviewe

From local monitoring to a broad‐scale viability assessment: a case study for the Bonelli's Eagle in western Europe

Population viability analysis (PVA) has become a basic tool of current conservation practice. However, if not accounted for properly, the uncertainties inherent to PVA predictions can decrease the reliability of this type of analysis. In the present study, we performed a PVA of the whole western European population (France, Portugal, and Spain) of the endangered Bonelli's Eagle (Aquila fasciata), in which we thoroughly explored the consequences of uncertainty in population processes and parameters on PVA predictions. First, we estimated key vital rates (survival, fertility, recruitment, and dispersal rates) using monitoring, ringing, and bibliographic data from the period 1990-2009 from 12 populations found throughout the studied geographic range. Second, we evaluated the uncertainty about model structure (i.e., the assumed processes that govern individual fates and population dynamics) by comparing the observed growth rates of the studied populations with model predictions for the same period. Third, using the model structures suggested in the previous step, we assessed the viability of both the local populations and the overall population. Finally, we analyzed the effects of model and parameter uncertainty on PVA predictions. Our results strongly support the idea that all local populations in western Europe belong to a single, spatially structured population operating as a source-sink system, whereby the populations in the south of the Iberian Peninsula act as sources and, thanks to dispersal, sustain all other local populations, which would otherwise decline. Predictions regarding population dynamics varied considerably, and models assuming more constrained dispersal predicted more pessimistic population trends than models assuming greater dispersal. Model predictions accounting for parameter uncertainty revealed a marked increase in the risk of population declines over the next 50 years. Sensitivity analyses indicated that adult and pre‐adult survival are the chief vital rates regulating these populations, and thus, the conservation efforts aimed at improving these survival rates should be strengthened in order to guarantee the long‐term viability of the European populations of this endangered species. Overall, the study provides a framework for the implementation of multi‐site PVAs and highlights the importance of dispersal processes in shaping the population dynamics of long‐lived birds distributed across heterogeneous landscapes

Process mining for healthcare: Characteristics and challenges

[EN] Process mining techniques can be used to analyse business processes using the data logged during their execution. These techniques are leveraged in a wide range of domains, including healthcare, where it focuses mainly on the analysis of diagnostic, treatment, and organisational processes. Despite the huge amount of data generated in hospitals by staff and machinery involved in healthcare processes, there is no evidence of a systematic uptake of process mining beyond targeted case studies in a research context. When developing and using process mining in healthcare, distinguishing characteristics of healthcare processes such as their variability and patient-centred focus require targeted attention. Against this background, the Process-Oriented Data Science in Healthcare Alliance has been established to propagate the research and application of techniques targeting the data-driven improvement of healthcare processes. This paper, an initiative of the alliance, presents the distinguishing characteristics of the healthcare domain that need to be considered to successfully use process mining, as well as open challenges that need to be addressed by the community in the future.This work is partially supported by ANID FONDECYT 1220202, Direccion de Investigacion de la Vicerrectoria de Investigacion de la Pontificia Universidad Catolica de Chile-PUENTE [Grant No. 026/2021] ; and Agencia Nacional de Investigacion y Desarrollo [Grant Nos. ANID-PFCHA/Doctorado Nacional/2019-21190116, ANID-PFCHA/Doctorado Nacional/2020-21201411] . With regard to the co-author Hilda Klasky, this manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE) . The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan)Munoz Gama, J.; Martin, N.; Fernández Llatas, C.; Johnson, OA.; Sepúlveda, M.; Helm, E.; Galvez-Yanjari, V.... (2022). Process mining for healthcare: Characteristics and challenges. Journal of Biomedical Informatics. 127:1-15. https://doi.org/10.1016/j.jbi.2022.10399411512

Variante Ómicron (BA.1) presenta menor replicación in vitro que la variante del año 2020 (B.1.1) del virus SARS-CoV-2

Sr. Editor, A dos años de la pandemia de la COVID-19, a finales de junio del 2022 los peruanos estamos enfrentando la cuarta ola causada por la variante Ómicron del virus SARS-CoV-2 (Severe acute respiratory syndrome coronavirus). A diferencia de la primera ola de la COVID-19 en marzo del 2020, causada por el linaje viral B.1.1, la tercera y cuarta ola han sido causadas por los linajes y sublinajes de la variante Ómicron (1,2), los cuales se caracterizan por ser más transmisibles, pero causan la enfermedad menos grave y menor mortalidad, comportamiento observado durante la evolución epidemiológica de la enfermedad. Con el objetivo de evaluar el comportamiento in vitro en la replicación viral del linaje B.1.1, linaje de mayor frecuencia y persistencia en el tiempo durante la primera ola del 2020 (3), con el linaje BA.1 (variante Ómicron) de la tercera ola en el Perú, se comparó la replicación de 10 generaciones sucesivas de las 2 variantes (B.1.1 y BA.1), observándose que el linaje del 2020 se replica rápidamente in vitro, con alto título viral y causando daño celular, a diferencia de la variante Ómicron (linaje BA.1) que presenta replicación lenta causando leve daño celular. Este hallazgo podría correlacionar con la gravedad de la enfermedad observada en las olas ocasionadas por las mencionadas variantes, y contrasta con la capacidad de infección observada por las mismas, aunque otro factor que juega un rol importante es la protección inmune, sea por infecciones previas a lo que se suma la vacunación de la población

Host adaptive immunity deficiency in severe pandemic influenza

INTRODUCTION: Pandemic A/H1N1/2009 influenza causes severe lower respiratory complications in rare cases. The association between host immune responses and clinical outcome in severe cases is unknown. METHODS: We utilized gene expression, cytokine profiles and generation of antibody responses following hospitalization in 19 critically ill patients with primary pandemic A/H1N1/2009 influenza pneumonia for identifying host immune responses associated with clinical outcome. Ingenuity pathway analysis 8.5 (IPA) (Ingenuity Systems, Redwood City, CA) was used to select, annotate and visualize genes by function and pathway (gene ontology). IPA analysis identified those canonical pathways differentially expressed (P < 0.05) between comparison groups. Hierarchical clustering of those genes differentially expressed between groups by IPA analysis was performed using BRB-Array Tools v.3.8.1. RESULTS: The majority of patients were characterized by the presence of comorbidities and the absence of immunosuppressive conditions. pH1N1 specific antibody production was observed around day 9 from disease onset and defined an early period of innate immune response and a late period of adaptive immune response to the virus. The most severe patients (n = 12) showed persistence of viral secretion. Seven of the most severe patients died. During the late phase, the most severe patient group had impaired expression of a number of genes participating in adaptive immune responses when compared to less severe patients. These genes were involved in antigen presentation, B-cell development, T-helper cell differentiation, CD28, granzyme B signaling, apoptosis and protein ubiquitination. Patients with the poorest outcomes were characterized by proinflammatory hypercytokinemia, along with elevated levels of immunosuppressory cytokines (interleukin (IL)-10 and IL-1ra) in serum. CONCLUSIONS: Our findings suggest an impaired development of adaptive immunity in the most severe cases of pandemic influenza, leading to an unremitting cycle of viral replication and innate cytokine-chemokine release. Interruption of this deleterious cycle may improve disease outcome.The study was scientifically sponsored by the Spanish Society for Critical Care Medicine (SEMICYUC). Funding: MICCIN-FIS/JCYL-IECSCYL-SACYL (Spain): Programa de Investigación Comisionada en Gripe, GR09/0021-EMER07/050- PI081236-RD07/0067. CIHR-NIH-Sardinia Recherché-LKSF Canada support DJK.S