Prediction of binding energies upon mutation in 3D-structure-known complexes through PyDock scoring functions

The main objective of this work is to build a simple but robust predictor of binding energy changes upon mutation, once structural information is provided. Three different tools are being employed: First, given the wild type structure of a complex, mutations are modelled with Modeller, a powerful program extensively used in protein homology modeling. Using the workframe provided by the tool, 50 different models are created for each mutation. This model diversity helps to take into account protein flexibility and explore, more efficiently, the conformational space of interactions.Then, models are evaluated using Modeller DOPE assessment tool and pyDock scoring function. DOPE [7] is statistical-potential-based tool that evaluates the quality of a model. The pyDock scoring function [8] is formed by different energy terms (electrostatic, desolvation and van der Waals), and was originally designed to deal with protein-protein docking problems. However, due to its energetic basis, we wanted to test their ability to evaluate changes in binding energies

Gestión documental en un grupo de investigación biomédica

In order to systematize the processes and improve the quality of the activities of a biomedical research group, a research, development and innovation (RDI) management system based on the Spanish norm UNE 166002:2006 has been designed and implemented. We describe the experience and results obtained during the selection and adaptation of the OpenKM document management system platform as a useful means for research group management. The usefulness of this type of platform for this purpose is demonstrated, which could be exported to other research groups

A first prototype of a new repository for feature model exchange and knowledge sharing

Feature models are the “de facto” standard for variability modelling and are used in both academia and industry. The MODEVAR initia tive tries to establish a common textual feature modelling language that can be used by different communities and can allow informa tion sharing. Feature model related researches use different models for different purposes such as analysis, sampling, testing, debug ging, teaching, etc. Those models are shared in private repositories and there is a risk that all that knowledge is spread across different platforms which hinder collaboration and knowledge reuse. In this paper, we propose a first working version of a new feature model repository that allows to centralise the knowledge generated in the community together with advanced capabilities such as DOI generation, an API, analysis reports, among others. Our solution is a front end interface that uses the popular open science repos itory Zenodo as an end point to materialise the storage of all the information. Zenodo is enhanced with characteristics that facilitate the management of the models. The idea of our repository is to provide existing but also new features that are not present in other repositories (e.g., SPLOT). We propose to populate our repository with all the existing models of many sources including SPLOT.Ministerio de Ciencia, Innovación y Universidades RTI2018-101204-B-C22 (OPHELIA)Agencia Estatal de Investigación TIN2017-90644-RED

Column water vapor determination in night period with a lunar photometer prototype

In this paper we present the preliminary results of atmospheric column-integrated precipitable water vapor (PWV) obtained with a new Lunar Cimel photometer (LC) at the high mountain Izaña Observatory in the period July–August 2011. We have compared quasi-simultaneous nocturnal PWV from LC with PWV from a Global Positioning System (GPS) receiver and nighttime radiosondes (RS92). LC data have been calibrated using the Lunar Langley method (LLM). We complemented this comparative study using quasi-simultaneous daytime PWV from Cimel AERONET (CA), GPS and RS92.The AERONET sun photometer at Izana has been calibrated within AERONET- ˜ EUROPE TNA supported by the European Community – Research Infrastructure Action under the FP7 “Capacities” specific program for Integrating Activities, ACTRIS grant agreement no. 262254

Variability-aware data migration tool

Relational databases are widely present in the development of soft ware applications. A typical implementation can be seen in content management systems found on most websites. However, the migra tion of database structure and content between different manage ment systems is not trivial, and the manual creation of scripts makes it difficult to reuse them in other scenarios. This paper presents a tool for database migration by modeling what we call a migration product line. This tool allows to obtain different configurations resulting in final products in a semi-automatic way, i.e., products according to software requirements, considering the variability be tween any two relational databases. To study the feasibility of our proposal, we have implemented a proof of concept that performs the migration between two databases.Ministerio de Ciencia e Innovación RTI2018-101204-B-C22 (OPHELIA)Junta de Andalucía P20-01224 (COPERNICA)Junta de Andalucía METAMORFOSIS (US-1381375

Grado de motivación frente a la actividad física extracurricular de adolescentes de 14 años de género masculino y femenino en tres colegios municipalizados del sector oriente de Santiago

Tesis (Profesor de Educación Física, Licenciado en Educación)En el presente estudio, se dará a conocer mediante datos y resultados, los distintos índices en cuanto al grado de motivación en la presencia de actividad física extracurricular, en adolescentes de 14 años, de género masculino y femenino en 3 colegios municipales de la comuna de Las Condes, Liceo Rafael Sotomayor, colegio Juan Pablo II Y Colegio San Jorge respectivamente. Esto se realizó mediante encuestas con distintos ítems para medir la influencia, de las clases de Educación Física propiamente tal, entorno familiar, materiales e infraestructura del colegio para la realización de actividad física extracurricular en dichos adolescentes

Continuous quality assessment of atmospheric water vapour measurement techniques: FTIR, Cimel, MFRSR, GPS, and Vaisala RS92

At the Izaña Observatory, water vapour amounts have been measured routinely by different techniques for many years. We intercompare the total precipitable water vapour (PWV) amounts measured between 2005 and 2009 by a Fourier Transform Infrared (FTIR) spectrometer, a Multifilter Rotating Shadow-band Radiometer (MFRSR), a Cimel sunphotometer, a Global Positioning System (GPS) receiver, and daily radiosondes (Vaisala RS92). The long-term characteristics of our study allows a reliable and extensive empirical quality assessment of long-term validity, which is an important prerequisite when applying the data to climate research. We estimate a PWV precision of 1% for the FTIR, about 10% for the MFRSR, Cimel, and GPS (when excluding rather dry conditions), and significantly better than 15% for the RS92 (the detection of different airmasses avoids a better constrained estimation). We show that the MFRSR, Cimel and GPS data quality depends on the atmospheric conditions (humid or dry) and that the restriction to clear-sky observations introduces a significant dry bias in the FTIR and Cimel data. In addition, we intercompare the water vapour profiles measured by the FTIR and the Vaisala RS92, which allows the conclusion that both experiments are able to detect lower to upper tropospheric water vapour mixing ratios with a precision of better than 15%.The FTIR activities are supported by the European Commission and the Deutsche Forschungsgemeinschaft by funding via the projects SCOUT-O3 and GEOMON (contract SCOUT-O3-505390 and GEOMON-036677) and RISOTO (Geschaftszeichen SCHN 1126/1-1), respectively

The fictitious diurnal cycle of aerosol optical depth: A new approach for “in situ” calibration and correction of AOD data series

Aerosol optical depth (AOD) very often shows a distinct diurnal cycle pattern, which seems to be an artifact. This phenomenon is the result of a deficient calibration (or an equivalent effect, as filter degradation). The fictitious sinusoidal shape of the AOD diurnal cycle is a function of the cosine of the solar zenith angle (SZA) and its effect is more accentuated during mid-day. The observation of this effect is not easy at current field stations and only those stations with excellent weather conditions permit an easier detection and correction. By taking advantage of this diurnal cycle behavior because of its dependence on the cosine of the SZA, we propose an improved “in situ” calibration correction procedure. The method is named KCICLO because the determination of a constant K and the behavior of AOD as a cycle (ciclo, in Spanish). It can be seen as a modification of the classical Langley technique (CLT) with the same level of accuracy when CLT is applied at high-altitude stations, and results in an accuracy of 0.2–0.5% for the calibration ratio constant K (or 0.002–0.005 in AOD). The application of this correction method to current and old data series at sunny stations is a significant improvement over “in situ” methods, because no other information beyond the AOD data is necessary

Obesity and the endocannabinoid system: Is there still a future for CB1 antagonists in obesity?

The current epidemic of obesity in western countries is being worsened by the lack of effective pharmacotherapies. The apparent success of a central nervous systemacting cannabinoid CB1 receptor antagonist-based treatment for obesity was hampered by the appearance of psychiatric side effects in certain patients. These adverse effects forced its withdrawal from the market. However, the discovery that the main beneficial metabolic effects of cannabinoid CB1 receptor antagonists were derived of its activity in peripheral tissues, including the adipose tissue, opened the possibility of rescuing this type of therapy. This goal might be achieved by differential medicinal chemistry approaches. The present review examines these options that include peripheral-restricted cannabinoid CB1 receptor antagonists, dual ligands and combinatorial therapies using sub-effective doses of CB1 receptor antagonists that might be devoid of side effects.Peer Reviewe

Medida en tiempo cuasi-real y predicción a 24 h del contenido atmosférico de agua precipitable a partir de una red de receptores GPS en la isla de Tenerife

El uso como herramienta meteorológica del GPS está cada vez más extendido. Al contenido de vapor de agua integrado en la columna atmosférica se le denomina también agua precipitable, ya que, en caso de que este vapor condensara, y se dieran las condiciones necesarias, podría dar lugar a fenómenos de precipitación. Es un hecho constatado que el contenido de vapor de agua presente en la atmósfera influye en el retraso, debido a la refracción atmosférica, de la señal de radio enviada por la constelación de satélites transmisores GPS a su llegada a las antenas de los receptores situados en tierra. En el presente trabajo se pone a disposición del usuario información de utilidad de forma automática y en tiempo cuasi-real, basada en mapas y gráficos con valores medidos del contenido de agua precipitable (con un retraso aproximado de unas dos horas desde la realización de las medidas) así como de valores previstos a 24 horas basados en el modelo del Centro Europeo de Predicción a Plazo Medio sobre cada uno de los diferentes emplazamientos de las antenas GPS