Influence of water models on water movement through AQP1

Water diffusion through membrane proteins is a key aspect of cellular function. Essential processes of cellular metabolism are driven by osmotic pressure, which depends on water channels. Membrane proteins such as aquaporins (AQPs) are responsible for enabling water transport through the cell membrane. AQPs are highly selective, allowing only water and relatively small polar molecules to cross the membrane. Experimentally, estimation of water flux through membrane proteins is still a challenge, and hence accurate simulations of water transport are of particular importance. We present a numerical study of water diffusion through AQP1 comparing three water models: TIP3P, OPC and TIP4P/2005. Bulk diffusion, diffusion permeability and osmotic permeability are computed and compared among all models. The results show that there are significant differences between TIP3P (a particularly widespread model for simulations of biological systems), and the more recently developed TIP4P/2005 and OPC models. We demonstrate that OPC and TIP4P/2005 reproduce protein-water interactions and dynamics in excellent agreement with experimental data. From this study, we find that the choice of the water model has a significant effect on the computed water dynamics as well as its molecular behaviour within a biological nanopore

Consumo de jamón curado e incidencia de eventos cardiovasculares, hipertensión arterial o ganancia de peso

Fundamento y objetivo: El jamón curado es uno de los alimentos característicos de la dieta mediterránea española. Sin embargo, no existe ningún estudio epidemiológico prospectivo que haya valorado sus efectos sobre la salud humana. Nuestro objetivo fue evaluar la asociación entre el consumo de jamón curado y la incidencia de hipertensión arterial, enfermedad cardiovascular y/o ganancia de peso. Sujetos y método: En una cohorte epidemiológica prospectiva y dinámica de 13.293 graduados universitarios (Proyecto SUN) se analizó la incidencia de enfermedad cardiovascular, hipertensión arterial y la ganancia de peso a lo largo de un seguimiento máximo de 6 años. Se ajustaron modelos de regresión de Cox para estimar hazard ratios (riesgos relativos [RR]) tras ajustar por posibles factores de confusión. Resultados: El consumo de jamón en los niveles más altos (> 4 raciones/semana) no presentaba asociación con la incidencia de eventos cardiovasculares (RR=1,02; [IC 95%: 0,44-2,39]), tras ajustar por edad, sexo, ingesta energética total y patrón dietético, en comparación con los consumos inferiores a una vez por semana. Al repetir esta comparación para la hipertensión, y tras ajustar por edad, sexo, ingesta energética total e índice de masa corporal, se encontró un RR = 0.74 (IC 95%: 0.55-1.01). En la comparación del cambio de peso medio anual entre estas mismas categorías extremas de consumo (=4 raciones) se encontró una diferencia no significativa de 0,033 kg (IC 95%: -0,041 a +0,107) en la ganancia media de peso al año tras ajustar por sexo, edad, tabaco, actividad física e índice de masa corporal inicial. Conclusiones: Los resultados de esta cohorte no proporcionan evidencia de que el consumo de jamón curado se asocie a mayor riesgo cardiovascular, de hipertensión arterial o de ganancia de peso.Background and objective: Cured ham is a characteristic food in Spanish Mediterranean diet. However, no prospective epidemiologic study assessing its effects on human health is available. Our aim was to assess the association between the consumption of cured ham and cardiovascular disease, hypertension or weight gain. Subjects and Method: In a prospective and dynamic epidemiologic cohort composed exclusively of university graduates (the SUN Project, n=13,293), we analyzed the incidence of cardiovascular disease, hypertension or average yearly weight gain after a maximum follow-up of 6 years. Cox (proportional hazards) regression models were fitted to estimate hazard ratios (relative risks [RR]) after adjusting for potential confounding. Results: No association was found between higher levels of consumption of cured ham (> 4 servings/week) and the incidence of cardiovascular disease (RR=1.02; [95%CI]: 0.44-2.39), in analyses adjusted for age, sex, total energy intake and dietary pattern, compared to the consumption of less than one serving a week. When we repeated this comparison for the incidence of hypertension, and adjusting for age, sex, total energy intake and body mass index, the RR was 0.74 (95% CI: 0.55-1.01). In the comparison of average yearly weight gain between these extreme categories of cured ham consumption (=4 servings/week) a non-significant difference of 0.033 kg (95% CI: -0.041 to 0.107) was found after adjusting for sex, age, smoking, physical activity, and baseline body mass index. Conclusions: The results of this cohort study do not support any association between the consumption of cured ham and a higher risk of cardiovascular disease, hypertension or weight gain

Determination of hydraulic parameters in experimental soil columns from the southeast of Buenos Aires province

La cuenca del Río Quequén Grande constituye una región representativa de los sistemas agrícolas pampeanos. El acuífero en esta región es la principal fuente de abastecimiento de agua para todos los usos, lo que pone de manifiesto la importancia de desarrollar los elementos necesarios para el estudio de la movilidad de los contaminantes a través de los suelos hacia la zona saturada. El objetivo del presente trabajo fue obtener parámetros hidráulicos bajo condiciones de saturación en columnas intactas de distintos tipos de suelos de la región, contemplando suelos de uso agrícola y natural. Se estudiaron dos series de suelo: Serie Azul y Serie Semillero Buck, con muestras tomadas en dos sectores próximos a las localidades de Lobería y La Dulce, respectivamente. Las columnas fueron eluidas con una solución acuosa de iones cloruro y se midió el incremento progresivo de conductividad. A partir de las curvas de arribo obtenidas, se ajustó la ecuación de transporte, obteniendo los valores de dispersividad y porosidad. Dichos parámetros no presentaron diferencias significativas según el uso para los suelos de Lobería, de textura franco arcillosa, indicando que la labranza no produciría modificaciones evidentes en el perfil del suelo. En La Dulce, donde los suelos poseen una textura más arenosa, los parámetros variaron según el uso del suelo, presentando una mayor dispersividad y menor porosidad del suelo bajo explotación agrícola extensiva.The Quequén Grande river basin is representative of the farming systems from the Pampas region. The aquifer is the main source of water supply for all uses, which highlights the importance to study the mobility of contaminants through the soil to the saturated zone. The aim of this study was to obtain hydraulic parameters of different soil types in the region according to land use (agricultural and natural) under saturated conditions. Two study areas were selected close to the cities La Dulce (Azul Series Soil) and Lobería (Semillero Buck Series Soil), as representatives of the dominant soil types in this area. The columns were eluted with an aqueous solution containing chloride ions and the progressive increase was measured at the end of the column. From the experimental data the breakthrough curve was adjusted using MATLAB software while dispersivity and porosity values were determined from modeled data. These parameters did not differ significantly in Lobería, so it is assumed that tillage does not produce significant changes in the soil profile. Conversely, in La Dulce land use affects the hydraulic properties of the soil leading to lower porosity and higher dispersivity values in soils under tillage use.Fil: Grondona, Sebastián I.. Universidad Nacional de Mar del PlataFil: Martínez, Daniel E.. Universidad Nacional de Mar del PlataFil: Benavente, Miguel. Universidad Nacional de Mar del PlataFil: Gonzalez, Mariana. Universidad Nacional de Mar del PlataFil: Massone, Héctor E.. Universidad Nacional de Mar del PlataFil: Miglioranza, Karina S. B.. Universidad Nacional de Mar del Plat

Determinación reciente de la colesterolemia en población adulta sana de Pamplona

RESUMEN: Objetivo: Los objetivos del estudio fueron estimar la proporción de la población adulta sana de Pamplona que había determinado recientemente su colesterolemia e identificar los factores asociados a esta determinación. Métodos: Estudio transversal con entrevista personal a 1066 habitantes de Pamplona seleccionados por muestreo de rutas aleatorias. Se estratificó la ciudad en tres áreas urbanas según el nivel socioeconómico (alto, medio, bajo). La participación fue de un 91,8%. Utilizando como variable dependiente la determinación del colesterol total en los últimos 5 años, y como variables independientes la edad, el sexo, el nivel socioeconómico y el hábito tabáquico, se calcularon las odds ratios (OR) univariantes y se ajustó un modelo de regresión logística. Resultados: El 71,2% de la muestra estudiada (IC 95%: 68,3-74,O) se había determinado el colesterol en los últimos cinco años. Los no fumadores conocían más su colesterolemia que los fumadores con una OR ajustada de 1,38 (IC 95%: 1 ,O-1,9); los hombres lo conocían más que las mujeres (OR ajustada de 1,5; IC 95% 1,l-2,O). El conocimiento era menos frecuente en el grupo de edad 30 años. La determinación de la colesterolemia se daba más en los individuos de nivel socioeconómico medio y alto (OR ajustadas 3,2; IC 95% 2,2-4,7 y 1,6; IC 95% 1,l-2,3), respectivamente. Conclusiones: La determinación reciente del colesterol era más frecuente en individuos de mayor edad y en varones. La determinación de la colesterolemia era menos frecuente en algunos grupos con peor perfil de riesgo coronario (menor nivel socioeconómico y fumadores). Estos resultados sugieren la necesidad de intervenciones para mejorar el conocimientoy control de la colesterolemia en adultos sanos

Calcium Coordination Solids for pH-Triggered Release of Olsalazine

Calcium coordination solids were synthesized and evaluated for delivery of olsalazine (H_4olz), an anti-inflammatory compound used for treatment of ulcerative colitis. The materials include one-dimensional Ca(H_2olz)⋅4 H_2O chains, two-dimensional Ca(H_2olz)⋅2 H_2O sheets, and a three-dimensional metal-organic framework Ca(H_2olz)⋅2DMF (DMF=N,N-dimethylformamide). The framework undergoes structural changes in response to solvent, forming a dense Ca(H_2olz) phase when exposed to aqueous HCl. The compounds Ca(H_2olz)⋅x H_2O (x=0, 2, 4) were each pressed into pellets and exposed to simulated gastrointestinal fluids to mimic the passage of a pill from the acidic stomach to the pH-neutral intestines. All three calcium materials exhibited a delayed release of olsalazine relative to Na_2(H_2olz), the commercial formulation, illustrating how formulation of a drug within an extended coordination solid can serve to tune its solubility and performance

Correction: Martínez-González, M.A. et al. Transferability of the Mediterranean Diet to Non-Mediterranean Countries. What Is and What Is Not the Mediterranean Diet. Nutrients 2017, 9, 1226

The authors have requested that the following changes be made to their paper [1]

Associations between overall, healthful, and unhealthful low-fat dietary patterns and breast cancer risk in a Mediterranean cohort: The SUN project

Objectives: Dietary patterns may have a greater influence on human health than individual foods or nutrients, and they are also of substantial interest in the field of breast cancer prevention. Beyond the adequate balance of macronutrients, evidence indicates that the quality of macronutrient sources may play an important role in health outcomes. We sought to examine the relationship between healthful and unhealthful low-fat dietary patterns in relation to breast cancer. Methods: We used observational data from a Mediterranean cohort study (the Seguimiento Universidad de Navarra project). We prospectively followed 10 930 middle-aged women initially free of breast cancer during a median follow-up of 12.1 y. We calculated an overall, an unhealthful, and a healthful low-fat diet score, based on a previously validated 136-item food frequency questionnaire and grouped participants into ter- tiles. Incident breast cancer—overall and stratified by menopausal status—was the primary outcome. It was self-reported by participants and confirmed based on medical reports or consultation of the National Death Index. We used multivariable Cox regression models adjusted for potential confounders. Results: During 123 297 person-years of follow-up, 150 cases of incident breast cancer were confirmed. No signifi- cant associations were observed for overall or premenopausal breast cancer. For postmenopausal women, we observed a significant association for moderate adherence to the unhealthful low-fat dietary score and postmeno- pausal breast cancer (comparing tertile 2 to tertile 1; hazard ratio = 2.18; 95% confidence interval, 1.15 4.13). Conclusions: In conclusion, no clear associations were observed, although more research is needed to address the association between an unhealthful dietary pattern and postmenopausal breast cancer risk

The c.-1639G > A polymorphism of the VKORC1 gene is a major determinant of the response to acenocoumarol in anticoagulated patients

Much of the variability in the sensitivity to warfarin in anticoagulated patients is associated with the c.-1639G > A polymorphism of the vitamin K-epoxide reductase (VKORC1) gene. However, its association with the acenocoumarol dose in patients under anticoagulant therapy has not been studied. The c.-1639G > A genotype of VKORC1 was determined in 113 patients on stable anticoagulation requiring low (n = 42), medium (n = 42) or high (n = 21) acenocoumarol doses. To evaluate the association between acenocoumarol requirements and the c.-1639G > A variant, multivariate logistic regression models were fitted, adjusting for age, gender, and the c.430C > T and c.1075A > C variants of cytochrome P450 2C9 (CYP2C9). A total of 90.5% of the patients in the low acenocoumarol dose group carried the A allele of VKORC1:c.-1639G > A. The A allele independently increased the odds of requiring a low acenocoumarol dose [odds ratio (OR) 9.4; 95% confidence interval (CI) 1.9-46.4; P = 0.006], especially when the homozygous form was present (OR 44.2; 95% CI 5.5-354.6; P A polymorphism of VKORC1 is therefore associated with a low-dose requirement for acenocoumarol in patients receiving anticoagulant therapy

OSIRIS Software: The Mask Designer Tool

OSIRIS is a Day One instrument that will be available at the 10m GTC telescope which is being built at La Palma observatory in the Canary Islands. This optical instrument is designed to obtain wide-field narrow-band images using tunable filters and to do low-resolution spectroscopy in both long-slit and multislit modes. For the multislit spectroscopy mode, we have developed a software to assist the observers to design focal plane masks. In this paper we describe the characteristics of this Mask Designer tool. We discuss the main design concepts, the functionality and particular features of the software.Comment: 6 figures; accepted for publication in Experimental Astronom

Dietary patterns and total mortality in a Mediterranean cohort: the SUN project

BACKGROUND: Different dietary patterns have been associated with several health outcomes, including morbidity and mortality. There is little evidence on the association between empirically derived dietary patterns and all-cause mortality in Southern European populations. OBJECTIVE: The aim of our study was to prospectively evaluate the association between an empirically derived dietary pattern and all-cause mortality. DESIGN: The Seguimiento Universidad de Navarra (SUN) Project is an ongoing, multipurpose, prospective and dynamic Spanish cohort. PARTICIPANTS/SETTING: Participants were a prospective cohort of 16,008 middle-aged Spanish adults. All of them were university graduates (alumni) (59.6% women, mean age 38 years). Usual diet was assessed at baseline with a validated semiquantitative food frequency questionnaire. MAIN OUTCOME MEASURES: Deaths were confirmed by review of medical records and of the National Death Index. STATISTICAL ANALYSIS: Dietary patterns were ascertained through a factor (principal component) analysis based on 30 predefined food groups. Participants were classified according to tertiles of adherence to the three main dietary patterns identified with factor analysis. Cox regression models were fitted to estimate multivariable-adjusted hazard ratios and 95% CIs for mortality. RESULTS: Three major dietary patterns were identified. They were labelled Western dietary pattern (rich in red and processed meat, potatoes, and fast food), Mediterranean dietary pattern (rich in vegetables, fish and seafood, fruits, and olive oil), and alcoholic beverages dietary pattern. During follow-up, 148 deaths were reported (mean age at death 54.5 years). After adjustment for potential confounders, the lowest risk of all-cause mortality was found in the tertile of highest adherence to the Mediterranean dietary pattern (adjusted hazard ratio for third vs first tertile 0.53, 95% CI 0.34 to 0.84) (P for trend <0.01). The Western dietary pattern and alcoholic beverages dietary pattern showed no significant association with mortality. CONCLUSIONS: Greater adherence to an empirically derived dietary pattern approaching the traditional Mediterranean diet was associated with a reduction in the risk of all-cause mortality among middle-aged Mediterranean adults