Negative Fukui functions: new insights based on electronegativity equalization

The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were found

Critical thoughts on computing atom condensed Fukui functions

Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach. The two approaches are nonequivalent; only the latter approach corresponds in general with a population difference expression. The Mulliken approach does not depend on the approach taken but has some computational drawbacks. The different resulting expressions are tested for a wide set of molecules. In practice one must make seemingly arbitrary choices about how to compute condensed Fukui functions, which suggests questioning the role of these indicators in conceptual density-functional theory

Linear response functions for a vibrational configuration interaction state

Linear response functions are implemented for a vibrational configuration interaction state allowing accurate analytical calculations of pure vibrational contributions to dynamical polarizabilities. Sample calculations are presented for the pure vibrational contributions to the polarizabilities of water and formaldehyde. We discuss the convergence of the results with respect to various details of the vibrational wave function description as well as the potential and property surfaces. We also analyze the frequency dependence of the linear response function and the effect of accounting phenomenologically for the finite lifetime of the excited vibrational states. Finally, we compare the analytical response approach to a sum-over-states approach

Creatine, central nervous system and creatine deficiency syndromes

It was long thought that most of brain creatine was of peripheral origin. However, recentworks have demonstrated that creatine crosses blood-brain barrier only with poor efficiency, and thatCNS must ensure parts of its creatine needs by its own creatine synthesis pathway, thank to the brainexpression of AGAT and GAMT (creatine synthesis) and SLC6A8 (creatine transporter). This newunderstanding of creatine metabolism and transport in CNS allows a better comprehension of creatinedeficiency syndromes, which are due to deficiencies in AGAT, GAMT and SLC6A8 and mainly affectthe brain of patients who show severe neurodevelopmental delay and present neurological symptomsin early infancy.

La evaluación entre iguales en la educación social: entre lo profesional y lo académico

El siguiente artículo describe la experiencia de la metodología de aprendizaje basada en la evaluación entre iguales aplicada a la profesionalización de los educadores/as sociales.Tanto a nivel escolar como universitario, hay numerosas experiencias publicadas en relación con la metodología de evaluación entre iguales. Además, existen numerosos apartados de los “Documentos profesionalizadores” donde se justifica el hecho de que se entrenen algunas habilidades que deberían darse en la práctica profesional (como porejemplo en la definición, en el código ético y en el catálogo de funciones y competencias del educador/a social). En estas páginas pretendemos dar a conocer la experiencia de entrenamiento de futuros educadores/as en aspectos que tienen una relación directa con la evaluación entre educadores/as sociales.

Review article: Intestinal epithelia and barrier functions.

The mucosal epithelia of the digestive tract acts as a selective barrier, permeable to ions, small molecules and macromolecules. These epithelial cells aid the digestion of food and absorption of nutrients. They contribute to the protection against pathogens and undergo continuous cell renewal which facilitates the elimination of damaged cells. Both innate and adaptive defence mechanisms protect the gastrointestinal-mucosal surfaces against pathogens. Interaction of microorganisms with epithelial cells triggers a host response by activating specific transcription factors which control the expression of chemokines and cytokines. This host response is characterized by the recruitment of macrophages and neutrophils at the site of infection. Disruption of epithelial signalling pathways that recruit migratory immune cells results in a chronic inflammatory response. The adaptive defence mechanism relies on the collaboration of epithelial cells (resident sampling system) with antigen-presenting and lymphoid cells (migratory sampling system); in order to obtain samples of foreign antigen, these samples must be transported across the barriers without affecting the integrity of the barrier. These sampling systems are regulated by both environmental and host factors. Fates of the antigen may differ depending on the way in which they cross the epithelial barrier, i.e. via interaction with motile dendritic cells or epithelial M cells in the follicle-associated epithelium.

Superior vena cava syndrome caused by invasive epidermoid carcinoma.

Lung cancer is the most frequent cause of superior vena cava (SVC) syndrome. Malignant SVC syndrome is generally considered a contraindication to curative resection, although palliative bypasses are done for symptoms that do not respond to medical therapy. However, a majority of patients with such advanced disease die of complications caused by the primary tumor rather than distant metastasis. We present the case of one patient with lung cancer invading the mediastinal structures. Combined resection and replacement of the SVC with a segment of Dacron vascular graft was performed. Postoperative survival time was 24 months.

Splitting statistical potentials into meaningful scoring functions: testing the prediction of near-native structures from decoy conformations

Background: Recent advances on high-throughput technologies have produced a vast amount of protein sequences, while the number of high-resolution structures has seen a limited increase. This has impelled the production of many strategies to built protein structures from its sequence, generating a considerable amount of alternative models. The selection of the closest model to the native conformation has thus become crucial for structure prediction. Several methods have been developed to score protein models by energies, knowledge-based potentials and combination of both.Results: Here, we present and demonstrate a theory to split the knowledge-based potentials in scoring terms biologically meaningful and to combine them in new scores to predict near-native structures. Our strategy allows circumventing the problem of defining the reference state. In this approach we give the proof for a simple and linear application that can be further improved by optimizing the combination of Zscores. Using the simplest composite score () we obtained predictions similar to state-of-the-art methods. Besides, our approach has the advantage of identifying the most relevant terms involved in the stability of the protein structure. Finally, we also use the composite Zscores to assess the conformation of models and to detect local errors.Conclusion: We have introduced a method to split knowledge-based potentials and to solve the problem of defining a reference state. The new scores have detected near-native structures as accurately as state-of-art methods and have been successful to identify wrongly modeled regions of many near-native conformations.

Creación de materiales con soporte web para la mejora de la función docente de la Escuela Superior Politécnica-Universidad Pompeu Fabra

La Unidad de Apoyo a la Calidad y a la Innovación Docente de la Escuela Superior Politécnica (Universidad Pompeu Fabra) crea una Web para potenciar las experiencias innovadoras que responden a las necesidades y demandas del profesorado de la Escuela así como a las directrices del EEES. Esta Web se propone afianzar el contacto entre esta Unidad y el personal a quien ofrece sus servicios – fundamentalmente, profesorado de la ESUP- de manera muy dinámica. Quedan recogidas publicaciones, congresos, recursos metodológicos, bibliográficos, etc. En catalán, español e inglés respondiendo a la tendencia multilingüe hacía la que se dirige la UPF.

Evolutionary origin and functions of retrogene introns.

Retroposed genes (retrogenes) originate via the reverse transcription of mature messenger RNAs from parental source genes and are therefore usually devoid of introns. Here, we characterize a particular set of mammalian retrogenes that acquired introns upon their emergence and thus represent rare cases of intron gain in mammals. We find that although a few retrogenes evolved introns in their coding or 3' untranslated regions (untranslated region, UTR), most introns originated together with untranslated exons in the 5' flanking regions of the retrogene insertion site. They emerged either de novo or through fusions with 5' UTR exons of host genes into which the retrogenes inserted. Generally, retrogenes with introns display high transcription levels and show broader spatial expression patterns than other retrogenes. Our experimental expression analyses of individual intron-containing retrogenes show that 5' UTR introns may indeed promote higher expression levels, at least in part through encoded regulatory elements. By contrast, 3' UTR introns may lead to downregulation of expression levels via nonsense-mediated decay mechanisms. Notably, the majority of retrogenes with introns in their 5' flanks depend on distant, sometimes bidirectional CpG dinucleotide-enriched promoters for their expression that may be recruited from other genes in the genomic vicinity. We thus propose a scenario where the acquisition of new 5' exon-intron structures was directly linked to the recruitment of distant promoters by these retrogenes, a process potentially facilitated by the presence of proto-splice sites in the genomic vicinity of retrogene insertion sites. Thus, the primary role and selective benefit of new 5' introns (and UTR exons) was probably initially to span the often substantial distances to potent CpG promoters driving retrogene transcription. Later in evolution, these introns then obtained additional regulatory roles in fine tuning retrogene expression levels. Our study provides novel insights regarding mechanisms underlying the origin of new introns, the evolutionary relevance of intron gain, and the origin of new gene promoters.

El Programa EnginyCat a l’Escola Superior Politècnica: mentoría, suport acadèmic i adaptació al nou context formatiu

L’Escola Superior Politècnica (ESUP) de la Universitat Pompeu Fabra, amb el suport del Consell Social va iniciar el curs 2009-2010 un Pla de Mentors (EnginyCat) adreçat als estudiants de primer curs dels Graus TIC. Aquesta és una iniciativa del Departament d’Innovació, Universitats i Empreses de la Generalitat de Catalunya i la seva missió és aproximar l’Enginyeria -el coneixement científic i tecnològic- als joves catalans. Els objectius de l’ESUP amb aquest programa són: donar suport motivacional als nouvinguts, orientar-los durant el desenvolupament de tasques acadèmic-formatives iatendre qüestions més quotidianes. Les avaluacions realitzades fins al moment reflecteixen un notable grau de satisfacció dels estudiants.

Creación de materiales con soporte web para la mejora de la función docente de la Escuela Superior Politécnica

La Unidad de Apoyo a la Calidad y la Innovación Docente de la Escuela Superior Politécnica (Universidad Pompeu Fabra) se plantea la necesidad de potenciar experiencias innovadoras que respondan a las necesidades y demandas del profesorado de la Escuela así como a las directrices enmarcadas en el EEES. Es por esto que apostamos por la creación de un espacio Web sobre la USQUID que se fundamente en la idea de favorecer el contacto entre esta Unidad y el personal a quien ofrece sus servicios –fundamentalmente, profesorado de la ESUP-. En esta Web se facilitan recursos e informaciones varias como publicaciones, anuncios de congresos, recursos relacionados con metodologías docentes experimentadas en Ingenierías, etc.en los dos idiomas oficiales de Cataluña y en inglés para responder también al multilinguismo por el que apuesta nuestra universidad así como para potenciar el desarrollo de actividades multilingües en el aula.

Marco metodológico para la definición de un perfil profesional en educación superior = Methodological framework for the definition of a professional profile in higher education

En el marco del Espacio Europeo de Educación Superior 1 se inscriben innumerables acciones que están desarrollando todas las universidades europeas con la intención de llegar al 2010 con un bagaje lo suficientemente importante como para afrontar este cambio con entereza y sobretodo conservando (o incrementando) la calidad de los procesos de enseñanza- aprendizaje que hasta el momento han predominado. Dentro de este amplio proceso de transformación se encuentra el diseño de los nuevos Grados que brinda la oportunidad de replantear los planes de estudios, por tanto, la organización de las asignaturas, estructura de los contenidos, metodologías y sistemas de evaluación. Toda esta reflexión debe girar, a nuestro entender, alrededor de tres núcleos que se encuentran en estado deinterdependencia: los escenarios profesionales, los perfiles profesionales y las competencias que en ellos se inscriben.Para poder plantear los nuevos Grados en coherencia con la era del EEES debe hacerse un análisis minucioso de los perfil profesionales demandados por el mercado de trabajo que, al fin y al cabo será el destino de los profesionales que se forman en nuestras universidades, es por ello, que la tarea de definir el perfil profesional a priori del diseño de los nuevos Grados resulta una máxima para garantizar la calidad de estos. En este trabajo se presenta un ejemplo de metodología a seguir para la definición de un perfil profesional en Educación Superior, concretamente, el del Ingeniero TIC mediante el Análisis Funcional.

Evaluación de la Estructura Modular en la Escuela Superior Universitaria Politécnica. Primera aproximación

En esta comunicación se plasman los resultados obtenidos de la evaluación llevada a cabo respecto la iniciativa tomada por parte del profesorado de la Escuela Superior Politécnica de la Universidad Pompeu Fabra en cuanto a la construcción de una estructura modular sólida y eficaz para la coordinación y gestión de las asignaturas del actual y futuro plan de estudios. Esta nueva estructura de módulos resulta una iniciativa innovadora que, a su vez, potencia y enfatiza la calidad de los estudios. En concreto la comunicación presenta los resultados de la evaluación piloto de uno de los módulos. Estos resultados nos ofrecen información sobre el punto en el que estamos actualmente así como nos orientan hacia nuevasacciones a desarrollar para optimizar la estructura modularsobre la que se basan los nuevos Grados mejorando los procesosque de ella se desprenden.