Theoretical insights on electron donor-acceptor interactions involving carbon dioxide

Electron donor-acceptor (EDA) interactions are widely involved in chemistry and their understanding is essential to design new technological applications in a variety of fields ranging from material sciences and chemical engineering to medicine. In this work, we study EDA complexes of carbon dioxide with ketones using several ab initio and Density Functional Theory methods. Energy contributions to the interaction energy have been analyzed in detail using both variational and perturbational treatments. Dispersion energy has been shown to play a key role in explaining the high stability of a non-conventional structure, which can roughly be described by a cooperative EDA interaction

Extension of the composite CBS-QB3 method to singlet diradical calculations

The composite CBS-QB3 method is widely used to obtain accurate energies of molecules and radicals although its use in the case of singlet diradicals gives rise to some difficulties. The problem is related to the parameterized correction this method introduces to account for spin-contamination. We report a new term specifically designed to describe singlet diradicals separated by at least one CH2 unit. As a test case, we have computed the formation enthalpy of a series of diradicals that includes hydrocarbons as well as systems involving heteroatoms (nitrogen, oxygen). The resulting CBS-QB3 energies are very close to experiment

Community pharmacy is the key to improving vitamin D levels

Introduction: Vitamin D is an essential micronutrient that participates in the body's fundamental physiological processes. The pharmacist should involve the patient in his medication adherence, leading to a change in the patient's attitude towards his medication and towards his health problem, in order to achieve the pharmacological objective set. Methods: Quasi-experimental multicenter study design with non-probabilistic convenience sampling. A pharmacist-led intervention in health educationwas carried out, divided in two groups, face-to-face interviewand on-line survey, and the results were evaluated 3 months later to observe if there was any change in the patient's health status or in their vitamin D levels. Results: The study was conducted in four pharmacies through face-to-face interviews (n=49 patients) and online surveys (n = 23). Pharmaceutical intervention improved habits of exercise (0.81 ± 1.44 days/week face-to-face interviews vs −0.09 ± 2.35 days/week online surveys (p = 0.048)). In face-to-face interviews, consumption of vitamin D-rich foods was increased (0.55 unit of tuna/week; p = 0.035 and 0.56 unit of avocado/week; p = 0.001) and was improved correct intake of vitamin D supplements (32.5% baseline to 69.8% at 3 months). The increase in 25- hydroxyvitamin D levels (11.5 ng/mL after 3 months (p = 0.021)) was correlated to salmon consumption (0.951; p = 0.013) and the improvement of quality of life was correlated to avocado consumption (1; p < 0.001). Conclusion: There are habits that improve vitamin D production such as increased physical activity, the correct use of vitamin D supplements and the consumption of foods with high vitamin D levels. The role of the pharmacist is crucial, involving the patient in the treatment making aware of the benefits for his/her health status of increasing vitamin D levels

Morphologic and bioerosive features from an old marine highstand: the Cabililla archaeological shelter, Benzú, Ceuta

The micro-morphologic and bioerosive features, analyzed in the Benzú shelter (Ceuta), allow us to deduce an erosion marine surface elaborated onto dolomite triassic substrate. The Entobia-Gastrochaenolites Ichnoassociation and Entobia ichnofacies denote high energy coastal or shallow marine environment with low sedimentation rates. Two phases are differentiated in the evolution of these bioerosive structures: the first one defined by great borings of Gastrochaenolites, and the second recorded by bioerosive activity of Entobia and truncation of both, the previous borings and the cliff surface

Chapter 4.The oceanographic and climatic context

The Alboran Sea is the westernmost basin of the Mediterranean Sea. It is the first one receiving the Atlantic waters flowing through the Strait of Gibraltar and the last one crossed by Mediterranean waters on their way out to the Atlantic Ocean. Therefore, the main factor that determines the Alboran Sea circulation and its water mass distribution is the Atlantic–Mediterranean exchange forced by climatic conditions within the Mediterranean Sea and the Strait of Gibraltar geometry. This general circulation exhibits very strong energetic dynamics with the alternation of cyclonic and anticyclonic circulation cells. The Alboran Sea circulation is highly variable in time at different scales. Some of the shortest ones are semidiurnal and diurnal, associated to the tidal dynamics. The sub-inertial time scale is mainly linked to the wind and atmospheric pressure field variability, and affects the main circulation patterns of the Alboran Sea. Seasonal variability and long-term changes associated with decadal or even longer term changes are caused by alterations in the heat and freshwater fluxes between the Mediterranean Sea, the atmosphere, the nearby Atlantic Ocean and the river basins on land. These changes directly affect the temperature and salinity of the water masses within the Alboran Sea, while it is difficult to predict how they could affect their circulation and dynamics. In this chapter, some of the observed trends in the Alboran Sea water masses are presented. These changes include temperature and salinity increases of the water column, very likely caused by the current climate change process.En prens

Structural study of the type II 3-dehydroquinate dehydratase from Actinobacillus pleuropneumoniae

9 pages, 7 figures, 2 tables.The structure of the type II dehydroquinate dehydratase (DHQase) from Actinobacillus pleuropneumoniae, the third enzyme of the shikimate pathway, has been determined. Crystals diffracting to 1.7 Å were obtained in space and on earth using the counter-diffusion technique. The structure was solved using molecular replacement and refined to high resolution. The overall structure of the dodecameric enzyme is described and compared with structures of DHQases from other bacteria. DHQases contain a flexible loop that presumably closes over the active site upon substrate binding. The enzyme can exist in an open or closed conformation. The present structure displays the open conformation, with a sulfate anion bound in the active site. The availability of this structure opens a route to structure-based antibiotics targetting this pathogenic bacterium.We thank Professor Kabsch for providing XDS free of charge. We acknowledge the support of the European Space Agency and the European Community Action to Research Infrastructure Action of the Improving Human Potential Programme to the EMBL Hamburg Outstation, contract No. HPRI-CT-1999-00017. We thank Olivier Minster (ESA) for his support of space science. The authors acknowledge the excellent work of Dr Eva ManÄ as in managing the logistics concerning the space mission. We thank Viscount Dirk Frimout for his support for space crystallization experiments.Peer reviewe

Energy Intake, Macronutrient Profile and Food Sources of Spanish Children Aged One to <10 Years—Results from the EsNuPI Study

Abstract: The present study aimed to assess energy intake, nutrient profile and food sources in Spanish children participating in the EsNuPI (“Estudio Nutricional en Población Infantil Española”) study. Plausibility of energy intake and adequacy of nutrient intakes to international recommendations were analyzed in a final sample of 1448 subjects (728 boys and 720 girls) and one group representative of the 1 to <10 years old urban Spanish children (reference sample (n = 707)) who consumed milk and one of the same age who consumed adapted milk over the last year (adapted milk consumers sample (n = 741)) were compared. Both groups completed data of a face-to-face and a telephone 24-h dietary recalls. Both the reference and the adapted milk consumers samples reported an adequate daily energy intake (1503 kcal/day and 1404 kcal/day); and a high contribution to total energy from protein (16.5% and 15.6%) and fat (36.5% and 35.9%). Also, a high percentage of children from both samples were below the lower limit of the recommendations for carbohydrates (47.8% and 39.3%). As the percentage of plausible energy reporters was high for both groups (84.7% and 83.5%, respectively), data for the whole sample were analyzed. Milk and dairy, cereals, meat and derived products, fats and oils, bakery and pastry, fruits and vegetables contributed to about 80% of the total energy intake in both groups. However, the reference sample reported significantly more contribution to energy from cereals, meat and meat products, bakery and pastry and ready to cook/eat foods; meanwhile, the adapted milk consumers sample reported significantly more energy from milk and dairy products, fruits and eggs. Those results suggest that adapted milk consumers have better adherence to the food-based dietary guidelines. Further analyses are warranted to characterize food patterns and the quality of the diet in the EsNuPI study population

Methodological improvements in the final project of Civil Engineering Degree

The final project of an engineering degree represents a test of maturity where students must crossexamine all the contents studied in the degree which adds technical difficulties. Traditionally the students are supervised by only one teacher and they usually also take a previous course in the writing of the project. Currently, the program of the Civil Engineering Degree contemplates this activity in the last semester with an allocation of 18 credits. The hardest difficulty noted by students and teachers is the short time estimated for writing it. A teaching innovation project is presented herein which aims to define a working protocol in order to help the student in a more efficient and close way during the development of the task. Among the methodological changes introduced, it should be highlighted the tutoring by professors from different areas of knowledge instead of only one professor as it was traditionally done. Thus, coordination mechanisms must be implemented to guarantee the achievement of the proposed objectives. The innovation project also helps to identify tasks that can be advanced in time and gain time for the effective drafting of the project. Some other solutions found will be presented as well as a comparison of the results obtained along this year with those of the former methodology

Dietary and Lifestyle Patterns in the Spanish Pediatric Population (One to <10 Years Old): Design, Protocol, and Methodology of the EsNuPI Study

The interest in a healthy diet and lifestyle during the early stages of life increased, pointing out its role in the development of noncommunicable chronic diseases throughout adult life. Dietary habits and dietary patterns begin to be established in early childhood and persist during adulthood. Therefore, the EsNuPI ("Nutritional Study in Spanish Pediatric Population") study aims to depict the dietary patterns, physical activity, and sedentary behaviors in Spanish children aged from one to 50,000 inhabitants, stratified by Nielsen areas. Participants were involved in one face-to-face survey, followed by a telephone survey after at least one week. Information about dietary intake and habits was obtained using a quantitative food frequency questionnaire and two 24-h dietary recalls. Physical activity and sedentary behaviors were registered using a specific questionnaire based on a seven-day record. Data were processed and stratified by categorical variables to be statistically analyzed in order to meet the study objectives. This study is the first of its kind in a Spanish reference population of this age range and the first to evaluate whether the consumption of adapted milk formulas and dairy products is associated with healthier dietary patterns and better diet quality and lifestyles in this group

Dietary Intake, Nutritional Adequacy and Food Sources of Total Fat and Fatty Acids, and Relationships with Personal and Family Factors in Spanish Children Aged One to <10 Years: Results of the EsNuPI Study

We aimed to determine the usual intake of total fat, fatty acids (FAs), and their main food sources in a representative cohort of the Spanish pediatric population aged 1 to <10 years (n = 707) who consumed all types of milk and an age-matched cohort who consumed adapted milk over the last year (including follow-on formula, toddler’s milk, growing-up milk, and fortified and enriched milks) (n = 741) who were participants in the EsNuPI study (in English, Nutritional Study in the Spanish Pediatric Population). Dietary intake, measured through two 24 h dietary recalls, was compared to the European Food Safety Authority (EFSA) and the Food and Agriculture Organization of the United Nations (UN-FAO) recommendations. Both cohorts showed a high intake of saturated fatty acids (SFAs), according to FAO recommendations, as there are no numerical recommendations for SFAs at EFSA. Also, low intake of essential fatty acids (EFAs; linoleic acid (LA) and α-linolenic acid (ALA)) and long-chain polyunsaturated fatty acids (LC-PUFA) of the n-3 series, mainly docosahexaenoic acid (DHA) were observed according to EFSA and FAO recommendations. The three main sources of total fat and different FAs were milk and dairy products, oils and fats, and meat and meat products. The consumption of adapted milk was one of the main factors associated with better adherence to the nutritional recommendations of total fat, SFAs, EFAs, PUFAs; and resulted as the main factor associated with better adherence to n-3 fatty acids intake recommendations. Knowledge of the dietary intake and food sources of total fat and FAs in children could help in designing and promoting effective and practical age-targeted guidelines to promote the consumption of EFA- and n-3 PUFA-rich foods in this stage of life