APOST-3D: Chemical concepts from wavefunction analysis.

Open-source APOST-3D software features a large number of wavefunction analysis tools developed over the past 20 years, aiming at connecting classical chemical concepts with the electronic structure of molecules. APOST-3D relies on the identification of the atom in the molecule (AIM), and several analysis tools are implemented in the most general way so that they can be used in combination with any chosen AIM. Several Hilbert-space and real-space (fuzzy atom) AIM definitions are implemented. In general, global quantities are decomposed into one- and two-center terms, which can also be further grouped into fragment contributions. Real-space AIM methods involve numerical integrations, which are particularly costly for energy decomposition schemes. The current version of APOST-3D features several strategies to minimize numerical error and improve task parallelization. In addition to conventional population analysis of the density and other scalar fields, APOST-3D implements different schemes for oxidation state assignment (effective oxidation state and oxidation states localized orbitals), molecular energy decomposition schemes, and local spin analysis. The APOST-3D platform offers a user-friendly interface and a comprehensive suite of state-of-the-art tools to bridge the gap between theory and experiment, representing a valuable resource for both seasoned computational chemists and researchers with a focus on experimental work. We provide an overview of the code structure and its capabilities, together with illustrative examples.

Transanal full-thickness excision for rectal neoplasm: is it advisable to leave the defect open?

PURPOSE: After a full-thickness total wall excision of a rectal tumor, suturing the defect is generally recommended. Recently, due to various contradictory studies, there is a trend to leave the defects open. Therefore, this study aimed to determine whether leaving the defect open is an adequate management strategy compared with suturing it closed based on postoperative outcomes and recurrences. METHODS: A retrospective review of our prospectively maintained database was conducted. Adult patients who underwent transanal surgery for rectal neoplasm in our institution from 1997 to 2019 were analyzed. Patients were divided into two groups: sutured (group A) or unsutured (group B) rectal defect. The primary outcomes were morbidity (early and late) and recurrence. RESULTS: In total, 404 (239 men) patients were analyzed, 143 (35.4%) from group A and 261 (64.6%) from group B. No differences were observed in tumor size, distance from the anal verge or operation time. The overall incidence of complications was significantly higher in patients from group B, which nearly double the rate of group A. With a mean follow-up of 58 (range, 12-96) months, seven patients presented with a rectal stricture, all of them from group B. CONCLUSIONS: We acknowledge the occasional impossibility of closing the defect in patients who undergo local excision; however, when it is possible, the present data suggest that there may be advantages to suturing the defect closed.

The Mars Environmental Dynamics Analyzer, MEDA. A Suite of Environmental Sensors for the Mars 2020 Mission.

NASA's Mars 2020 (M2020) rover mission includes a suite of sensors to monitor current environmental conditions near the surface of Mars and to constrain bulk aerosol properties from changes in atmospheric radiation at the surface. The Mars Environmental Dynamics Analyzer (MEDA) consists of a set of meteorological sensors including wind sensor, a barometer, a relative humidity sensor, a set of 5 thermocouples to measure atmospheric temperature at ∼1.5 m and ∼0.5 m above the surface, a set of thermopiles to characterize the thermal IR brightness temperatures of the surface and the lower atmosphere. MEDA adds a radiation and dust sensor to monitor the optical atmospheric properties that can be used to infer bulk aerosol physical properties such as particle size distribution, non-sphericity, and concentration. The MEDA package and its scientific purpose are described in this document as well as how it responded to the calibration tests and how it helps prepare for the human exploration of Mars. A comparison is also presented to previous environmental monitoring payloads landed on Mars on the Viking, Pathfinder, Phoenix, MSL, and InSight spacecraft.

Persistent socioeconomic and racial and ethnic disparities in pathogen burden in the United States, 1999-2014.

The disproportionate burden of prevalent, persistent pathogens among disadvantaged groups may contribute to socioeconomic and racial/ethnic disparities in long-term health. We assessed if the social patterning of pathogen burden changed over 16 years in a U.S.-representative sample. Data came from 17 660 National Health and Nutrition Examination Survey participants. Pathogen burden was quantified by summing the number of positive serologies for cytomegalovirus, herpes simplex virus-1, HSV-2, human papillomavirus and Toxoplasma gondii and dividing by the number of pathogens tested, giving a percent-seropositive for each participant. We examined sex- and age-adjusted mean pathogen burdens from 1999-2014, stratified by race/ethnicity and SES (poverty-to-income ratio (PIR); educational attainment). Those with a PIR < 1.3 had a mean pathogen burden 1.4-1.8 times those with a PIR > 3.5, with no change over time. Educational disparities were even greater and showed some evidence of increasing over time, with the mean pathogen burden among those with less than a high school education approximately twice that of those who completed more than high school. Non-Hispanic Black, Mexican American and other Hispanic participants had a mean pathogen burden 1.3-1.9 times non-Hispanic Whites. We demonstrate that socioeconomic and racial/ethnic disparities in pathogen burden have persisted across 16 years, with little evidence that the gap is closing.

Functional analysis of the Chloroplast GrpE (CGE) proteins from Arabidopsis thaliana.

The function of proteins depends on specific partners that regulate protein folding, degradation and protein-protein interactions, such partners are the chaperones and cochaperones. In chloroplasts, proteins belonging to several families of chaperones have been identified: chaperonins (Cpn60s), Hsp90s (Hsp90-5/Hsp90C), Hsp100s (Hsp93/ClpC) and Hsp70s (cpHsc70s). Several lines of evidence have demonstrated that cpHsc70 chaperones are involved in molecular processes like protein import, protein folding and oligomer formation that impact important physiological aspects in plants such as thermotolerance and thylakoid biogenesis. Despite the vast amount of data existing around the function of cpHcp70s chaperones, very little attention has been paid to the roles of DnaJ and GrpE cochaperones in the chloroplast. In this study, we performed a phylogenetic analysis of the chloroplastic GrpE (CGE) proteins from 71 species. Based on their phylogenetic relationships and on a motif enrichment analysis, we propose a classification system for land plants' CGEs, which include two independent groups with specific primary structure traits. Furthermore, using in vivo assays we determined that the two CGEs from A. thaliana (AtCGEs) complement the mutant phenotype displayed by a knockout E. coli strain defective in the bacterial grpE gene. Moreover, we determined in planta that the two AtCGEs are bona fide chloroplastic proteins, which form the essential homodimers needed to establish direct physical interactions with the cpHsc70-1 chaperone. Finally, we found evidence suggesting that AtCGE1 is involved in specific physiological phenomena in A. thaliana, such as the chloroplastic response to heat stress, and the correct oligomerization of the photosynthesis-related LHCII complex.

Liaison psychiatry professionals' views of general hospital care for patients with mental illness: The care of patients with mental illness in the general hospital setting.

OBJECTIVE: Explore the experiences of liaison psychiatry professionals, to gain a greater understanding of the quality of care patients with mental illness receive in the general hospital setting; the factors that affect the quality of care; and their insights on interventions that could improve care. METHODS: A survey questionnaire and qualitative in depth interviews were used to collect data. Data collection took place at the Royal College of Psychiatrists Faculty of Liaison Psychiatry Annual conference. Qualitative analysis was done using thematic analysis. RESULTS: Areas of concern in the quality of care of patients with co-morbid mental illness included 'diagnostic overshadowing', 'poor communication with patient', 'patient dignity not respected' and 'delay in investigation or treatment'. Eleven contributing factors were identified, the two most frequently mentioned were 'stigmatising attitudes of staff towards patients with co-morbid mental illness' and 'complex diagnosis'. The general overview of care was positive with areas for improvement highlighted. Interventions suggested included 'formal education' and 'changing the liaison psychiatry team'. CONCLUSION: The cases discussed highlighted several areas where the quality of care received by patients with co-morbid mental illness is lacking, the consequences of which could be contributing to physical health disparities. It was acknowledged that it is the dual responsibility of both the general hospital staff and liaison staff in improving care.

Glycodendrimers as new tools in the search for effective anti-HIV DC-based immunotherapies.

Dendritic cells (DC), which play a major role in development of cell-mediated immunity, represent opportunities to develop novel anti-HIV vaccines. Dendrimers have been proposed as new carriers to ameliorate DC antigen loading and in this way, we have determined the potential use of maltose decorated neutrally and positively charged G4 glycodendrimers. Thus, immunostimulatory properties of these glycodendrimers on human DC were evaluated in the context of HIV infection. We have demonstrated that DC treated with glycodendrimers were fully functional with respect to viability, maturation and HIV-derived antigens uptake. Nevertheless, iDC and mDC phenotypes as well as mDC functions such as migration ability and cytokines profile production were changed. Our results showed the potential carrier properties of glycodendrimers to activate the immune system by the way of DC stimulation. This is the first study for exploring the use of maltose-functionalized dendrimers-peptides complexes as a potential DC-based vaccine candidate. FROM THE CLINICAL EDITOR: In this paper, maltose-functionalized dendrimer-peptide complexes are demonstrated to activate the immune system by way of dendritic cell (DC) stimulation. DC vaccination using this methodology may be applicable to a variety of conditions, including infections and potentially cancer.

Liver transplantation without abdominal drainage.

This observational cohort compared 70 consecutive liver transplantations (OLT) with no intra-abdominal drain and 70 control subjects C with an intra-abdominal drain who were operated immediately prior to them. We sought to assess the impact of abdominal drainage on the diagnosis and prevention of early postoperative complications of hemoperitoneum, reinterventions, biliary leaks or percutaneous drainage. We assessed variables related to the recipient (age, indication, pretransplant ascites, body mass index, Model for End-stage Liver Disease score, and rejection episodes, to the donor (age, steatosis and, ischemia time) as well as intra- and postoperative factors (surgery time, blood product use, and coagulopathy). The endpoint was defined as the need for a reintervention, postoperative paracentesis, appearance/drainage of collections, as well as lengths of hospital and intensive care unit (ICU) stays. Postoperative ICU and in-hospital stay were similar between the groups (3.6 versus 3.7 days and 12 versus 14 days respectively). Six patients in the drainage group were reoperated due to hemoperitoneum, whereas it was one in the cohort without drainage. Three patients presented a biliary fistula, two in the group without drainage, and one in the drainage group. One patient in the drainage group required percutaneous drainage of an intra-abdominal collection. The need for postoperative paracentesis was greater among the group without drainage (30% versus 6%; P < .008) and among those with a preoperative ascites > 1000 mL (38%). Patients with drainage displayed a greater incidence of perihepatic hematomas upon ultrasound (50% versus 22%, P < .008) and required more postoperative blood products, especially plasma (P < .01). In conclusion, OLT without intra- abdominal drainage is safe and does not increase morbidity. It seems likely that drainage may be responsible for intra-abdominal hematomas and greater consumption of blood products.

Selection of reference genes in Hedysarum coronarium under various stresses and stages of development.

The cultivation of Hedysarum coronarium has generated interest recently for its high yield as a fodder crop, its high protein content, and the presence of condensed tannins in its leaf and stem tissues. Gene expression studies can lead to a better understanding of the biological processes of live organisms. Specifically, reverse transcription followed by quantitative polymerase chain reaction (PCR) represents the most powerful technology for comparing the expression profiles of target genes. The use of reference genes as internal controls to normalize messenger RNA (mRNA) levels is a requirement of quantitative PCR (qPCR). Few studies on reference genes have been performed in plants, and no studies have been performed in H. coronarium. Therefore, the aim of this study was to identify and evaluate reference genes to use in qPCR in H. coronarium. Sulla tissues under two conditions of abiotic stress and at various stages of development were studied to determine adequate reference genes. To optimize the identity and number of reference genes, geNorm and BestKeeper software programs were employed. Based on the results of both analyses, TUA1, TUA2, and UBQ were found to be the most suitable reference genes, and the combination of these three genes was suggested for the accurate normalization of gene expression in sulla tissues.

First Report of Orobanche crenata on Sulla (Hedysarum coronarium) in Andalusia, Southern Spain.

Crenata broomrape (Orobanche crenata Forsk.), an obligate chlorophyll-lacking root parasite, is the major constraint for growing legume crops in infested soils in southern Spain. Peas (Pisum sativum L), faba beans (Vicia faba L.), and narbon bean (Vicia narbonensis L.) are seriously affected (1,2,4). However, no information is available regarding its ability to attack sulla (Hedysarum coronarium L.), which is an important fodder legume grown in rain-fed conditions, yielding as much as 10,000 kg/ha of dry matter. In 2008, we found broomrape shoots infecting 4 to 5% of sulla plants in a trial field (two land races, P-26 and P-3, in a 500-m2 area) in Cordoba (Andalusia, southern Spain). The shoots developed numerous fertile flowering stalks throughout the field. The previous crop, narbon bean, was heavily infected during 2007 by O. crenata. Infection of sulla plants was confirmed by digging up the plant to verify the attachment of the broomrape plant to the sulla roots. The level of infection was low with only one to two emerged broomrape shoots per sulla plant infested. Morphology was typical of O. crenata. The calyx of the flowers was 13 to 18 mm long with free, bidentate segments. The white corolla of the flowers was 18 to 28 mm long and glandular pubescent. The lips were divergent, large, not ciliate, and filaments inserted 2 to 3 mm above the base of the corolla are hairy at base with glandular hair at the apex. The anthers were brown (3). Specimens were deposited in the Herbarium of the University of Córdoba (identification number COA 45358). To our knowledge, this first report of O. crenata parasitizing sulla shows that control methods for O. crenata will be needed if sulla is to be used as an alternative legume fodder in the infested soils of southern Spain. References: (1) J. I. Cubero and M. T. Moreno. Page 41 in: Some Current Research on Vicia faba in Western Europe. D. A. Bond et al., eds. Luxembourg, 1979. (2) S. Nadal et al. Plant Breed. 126:110, 2007. (3) A. J. Pujadas-Salvá. Page 187 in: Resistance to Orobanche: The State of the Art. Junta de Andalucía, Sevilla, Spain, 1999. (4) D. Rubiales et al. Crop Prot. 22:865, 2003.

Centralidad, valores y ética protestante del trabajo en población urbana ocupada / Centrality, values and protestant work ethic in employed urban population

Desde una perspectiva psicosocial que ahonda en la dimensión subjetiva de la cultura se indaga en creencias y valores asociadas al trabajo. A partir de investigaciones previas y los presupuestos de la teoría de los valores, la centralidad del trabajo y la ética protestante del trabajo, se ha realizado un estudio empírico de naturaleza exploratoria descriptiva. El objetivo general de la investigación marco es explorar en diferentes muestras urbanas aspectos psicosociales relacionados con el trabajo. En este estudio se analiza la información obtenida de una muestra no probabilística intencional compuesta por 226 sujetos activos laboralmente de la ciudad de Buenos Aires y el Conurbano Bonaerense que respondieron a un cuestionario auto-administrado. Los resultados muestran una alta centralidad absoluta y relativa del trabajo, la presencia de valores de autotrascendencia y apertura al cambio y puntuaciones altas en lo que refiere a Ética Protestante del Trabajo y Competitividad.

[P. aeruginosa bacteremias: analysis of prognostic factors. A prospective study, 1992-1998]. / Bacteriemias por P. aeruginosa: análisis de los factores pronóstico. Estudio prospectivo 1992-1998.

INTRODUCTION: P. aeruginosa causes serious infections with high mortality. OBJECTIVES: Identify the prognostic factors associated with higher mortality in P. aeruginosa bacteremias (PAB). METHODS: 211 consecutive cases of PAB were analyzed prospectively between 1992-1998. Blood cultures, isolation, and antimicrobial sensitivity were carried out according to microbiology standard methodology. The variables analyzed as prognostic factors were: sex, age, source of infection, background, main disease, initial clinical severity, foci, presence of complications, leukocyte count, type of antibiotic treatment and adaptation. Bivariate and multivariate statistical analyses were carried out by the method of logistic regression. RESULTS: Global mortality was 27.96%; factors associated with higher mortality in the bivariate study were main disease rapidly and eventually fatal, diabetes, a situation of critical initial clinical severity, lung focus, complications, neutropenia and inadequate antibiotic treatment. The logistic regression study, the critical initial clinical severity, and the presence of complications were the variables associated with worse prognosis. We did not find significant differences in the evolution among the patients who received monotherapy and those on combinations of antimicrobial drugs against pseudomonas. CONCLUSION: Higher mortality of PAB is statistically associated to the situation of critical initial clinical severity and to the presence of complications; therefore, an early diagnosis and adequate treatment to improve the morbidity and mortality are recommended.

Resultados de la aplicación de un protocolo de prevención de la retención aguda de orina trasreparación herniaria / Results of applying a protocol for the prophylaxis of acute urinary retention after hernia surgery

INTRODUCCIÓN: La retención aguda de orina es una complicación frecuente de la cirugía de la hernia inguinal que conlleva un aumento de la estancia hospitalaria, importante cuando dicha cirugía se realiza en régimen ambulatorio o de corta estancia. MATERIAL Y MÉTODOS: Estudio prospectivo de una cohorte de 117 pacientes sometidos a hernioplastia inguinal o crural en régimen de corta estancia entre enero y junio de 2003. Tres cirujanos aplicaron un protocolo de medidas encaminadas a prevenir la retención urinaria y otros tres cirujanos no. CARACTERÍSTICAS DE LA MUESTRA: Edad media 62 años, sexo (varones 107, mujeres 10),antecedente de hipertrofia benigna de próstata 19,tipo de anestesia (local 5, regional 97, general 15)y tipo de cirugía (programada 110, urgente 7).Estudio estadístico: test Chi-cuadrado para comparación de proporciones, con nivel de significación p<0,05.RESULTADOS: Se valoró la repercusión de la aplicación del protocolo sobre incidencia de retención de orina (11,7% en el grupo en el que se aplicó el protocolo y 7,5% en el que no) y los factores que podrían considerarse de riesgo para la aparición de retención (únicamente encontramos diferencias estadísticamente significativas entre los pacientes que referían el antecedente de hipertrofia benigna de próstata (36,8%) y los que no (4,5%)).CONCLUSIONES: Las medidas aplicadas, aunque recomendables, son insuficientes para prevenirla retención de orina postoperatoria, especialmente en los pacientes con disfunción urinaria, por lo que sería conveniente identificar preoperatoriamente a estos pacientes de riesgo para aplicaren ellos otras medidas (AU)

INTRODUCTION: Acute urinary retention is a frequent complication following inguinal hernioplasty. It can cause a prolonged hospital stay, an important inconvenience in day-case surgery or short-stay surgery. MATERIAL AND METHODS: We undertook a prospective study of 117 consecutive patients who underwent inguinal hernioplasty as a short-stay procedure between January and June 2003. Three surgeons applied a protocol to prevent urinary retention and three other surgeons did not. PATIENTS: Mean age was (62), sex (107 male,10 women), benign prostatic hypertrophy (19),type of anesthesia (local 5, regional 97, general 15)and type of surgery (scheduled 110, emergency 7)were registered. STATISTICAL ANALYSIS: The C2-test was used to analyse differences between groups. P<0,05 was considered statistically significant. RESULTS: We evaluated the influence of the protocol on urinary retention (11,7% in the protocol group and 7,5% in the non-protocol group)and possible risk factors for (..) (AU)

[Classification of medication interactions in family medicine and effectiveness of an intervention to improve them]. / Tipificación de interacciones medicamentosas en medicina de familia y efectividad de una intervención para su mejora.

OBJECTIVE: a) To build a detection and evaluation tool of drug interactions (DI) in family practice prescribing; b) to elaborate and to offer a DI report, including appearance mechanism, clinical consequences and appropriate alternatives; c) to evaluate their effectiveness to diminish the DI incidence, and d) to check effectiveness of different diffusion methods. DESIGN: Previous phase: we will build the tool and will elaborate the report. Intervention phase: longitudinal, interventional, multicenter. SETTING: Primary care, Murcia Region. PARTICIPANTS: Family doctors (FD) with computerized clinical history frequently used to prescribe, with indefinite contract and who don't reject to participate. INTERVENTIONS: Randomly we will form 4 FD groups to carry out monthly (6 months): a) Minimal intervention: we mail DI reports; b) generic intervention: DI report is delivered in collective session managed by a trained doctor; c) personalized intervention: discussion peer-to-peer between FD and the trained doctor; d) control group: they won't receive DI information. MAIN MEASUREMENTS: We will measure the evolution of DI incidence and their classification according to relevance and repercussions. Different aspects related with FD and patient characteristics and with organizational environment are measured for subject's describing, inclusion-exclusion criteria assurance and conditioning and confusion factors analysis. DISCUSSION: Limitations. Using a new DI classification make difficult external comparisons, although it is useful because we use generalised and prestigious data sources. Applicability. The project produces a tool to avoid prescription errors. Checking the effectiveness in different corrective measures allows to take reasoned decisions for future interventions in quality care.

Evisceración vaginal seis meses después de histerectomía / Transvaginal evisceration six months after hysterectomy

Presentamos un caso de evisceración vaginal en una mujer posmenopáusica sometida, 6 meses antes, a histerectomía vaginal, cuya reparación se realizó por vía abdominal mediante cierre de la cúpula vaginal y colocación de malla de Gore-Tex® para refuerzo del suelo pelviano. El diagnóstico y la reparación tempranos de este raro problema urgente llevan a evitar la resección intestinal y a una buena recuperación de las pacientes. En la intervención debe valorarse la presencia de defectos del suelo pelviano que contribuyan a la evisceración. (AU)