A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

A comparision of the local effects of the basis set superposition error (BSSE) on the electron densities and energy components of three representative H-bonded complexes was carried out. The electron densities were obtained with Hartee-Fock and density functional theory versions of the chemical Hamiltonian approach (CHA) methodology. It was shown that the effects of the BSSE were common for all complexes studied. The electron density difference maps and the chemical energy component analysis (CECA) analysis confirmed that the local effects of the BSSE were different when diffuse functions were present in the calculations

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

We include solvation effects in tight-binding Hamiltonians for hole states in DNA. The corresponding linear-response parameters are derived from accurate estimates of solvation energy calculated for several hole charge distributions in DNA stacks. Two models are considered: (A) the correction to a diagonal Hamiltonian matrix element depends only on the charge localized on the corresponding site and (B) in addition to this term, the reaction field due to adjacent base pairs is accounted for. We show that both schemes give very similar results. The effects of the polar medium on the hole distribution in DNA are studied. We conclude that the effects of polar surroundings essentially suppress charge delocalization in DNA, and hole states in (GC)n sequences are localized on individual guanines

Principal components of functional connectivity: A new approach to study dynamic brain connectivity during rest.

Functional connectivity (FC) as measured by correlation between fMRI BOLD time courses of distinct brain regions has revealed meaningful organization of spontaneous fluctuations in the resting brain. However, an increasing amount of evidence points to non-stationarity of FC; i.e., FC dynamically changes over time reflecting additional and rich information about brain organization, but representing new challenges for analysis and interpretation. Here, we propose a data-driven approach based on principal component analysis (PCA) to reveal hidden patterns of coherent FC dynamics across multiple subjects. We demonstrate the feasibility and relevance of this new approach by examining the differences in dynamic FC between 13 healthy control subjects and 15 minimally disabled relapse-remitting multiple sclerosis patients. We estimated whole-brain dynamic FC of regionally-averaged BOLD activity using sliding time windows. We then used PCA to identify FC patterns, termed "eigenconnectivities", that reflect meaningful patterns in FC fluctuations. We then assessed the contributions of these patterns to the dynamic FC at any given time point and identified a network of connections centered on the default-mode network with altered contribution in patients. Our results complement traditional stationary analyses, and reveal novel insights into brain connectivity dynamics and their modulation in a neurodegenerative disease.

The Building Blocks of International Ecological Footprint inequality: A Regression-Base Decomposition

This paper performs an empirical Decomposition of International Inequality in Ecological Footprint in order to quantify to what extent explanatory variables such as a country’s affluence, economic structure, demographic characteristics, climate and technology contributed to international differences in terms of natural resource consumption during the period 1993-2007. We use a Regression- Based Inequality Decomposition approach. As a result, the methodology extends qualitatively the results obtained in standard environmental impact regressions as it comprehends further social dimensions of the Sustainable Development concept, i.e. equity within generations. The results obtained point to prioritizing policies that take into account both future and present generations. Keywords: Ecological Footprint Inequality, Regression-Based Inequality Decomposition, Intragenerational equity, Sustainable development.

Personalització i desenvolupament sobre Liferay : Prototipus base d'aplicació web

Aquest treball es centra en l'estudi del programari del portal Liferay i en la creació d'un prototipus sobre aquest programari 100% Java. A partir d'un llistat d'objectius, el treball ha aprofundit en diferents tecnologies, generant diversos mòduls.

Diseño e implementación de una base de datos relacional para la gestión sanitaria

El ejercicio que se nos plantea es desarrollar una base de datos para la gestión integral del sistema sanitario. Además, también tendremos que crear un almacén de datos para facilitar el análisis de la situación del sistema.

Bioinformática: base de datos de matrices de expresión génica para su análisis vía web

El IBB ha desarrollado un servidor de aplicaciones: http://revolutionresearch.uab.es para el análisis de microarrays. Estas microarrays las obtienen y las suben a la base de datos local los usuarios de la aplicación. En la presente memoria se detalla el proceso realizado para automatizar la subida de microarrays públicas a la base de datos local. Estas microarrays se obtendrán del NCBI. El proceso de descarga de microarrays se realizará cada dos meses y estará sincronizado con un proceso de descarga de genes marcadores de microarrays del NCBI. En la memoria también se describen las fases realizadas para crear la interfaz web para gestionar estas microarrays públicas y las modificaciones realizadas sobre el aplicativo web para permitir realizar análisis con estas microarrays.

Cancers cutanés envahissant la base du crâne [Skin cancers infiltrating the skull base].

Squamous cell and basocellular carcinoma of the face have an excellent prognosis. Nevertherless, a small proportion therefore of these cancers differs by a much more aggressive behavior, caracterised by a tendency to infiltrate the deep facial soft tissues and facial bones. The invasion of the craniofacial skeleton and the intracranial structures follows the embryonic fusion lines or the facial sensitive or motor nerves, sometimes years after the initial treatment. The development of craniofacial surgery, reconstruction techniques and conformational radiotherapy allows us now to offer curative guided treatments, for these advanced staged tumors with a remaining limited prognosis. A therapeutic benefit implies a rigorous selection of these patients.

Aplicació web per a gestió de pressuposts a Ncora

El projecte que s’ha presentat correspon a la titulació d’Enginyeria en Informàtica i conté diversos aspectes relacionats al desenvolupament d’una aplicació web per a gestionar els pressupostos de l’empresa Ncora. Es presenta un estudi i anàlisi de requeriments, una compra de servidors, una instal·lació i configuració dels servidors en l’entorn hardware del núvol de Ncora, un anàlisi i disseny de la base de dades i un desenvolupament a mida de l’aplicació software. L’objectiu principal del projecte és l’estalvi de temps en la creació de pressupostos i la ràpida cerca de pressupostos fets així com dels seus components.

Passive modernization? the new human development index and its components in Italy’s regions (1871-2007)

The article presents and discusses estimates of social and economic indicators for Italy’s regions in benchmark years roughly from Unification to the present day: life expectancy, education, GDP per capita at purchasing power parity, and the new Human Development Index (HDI). A broad interpretative hypothesis, based on the distinction between passive and active modernization, is proposed to account for the evolution of regional imbalances over the long-run. In the lack of active modernization, Southern Italy converged thanks to passive modernization, i.e., State intervention: however, this was more effective in life expectancy, less successful in education, expensive and as a whole ineffective in GDP. As a consequence, convergence in the HDI occurred from the late XIX century to the 1970s, but came to a sudden halt in the last decades of the XX century.

A construção de tecnologias de atenção em saúde com base na promoção da saúde

Este artigo de reflexão discute as bases teórico-metodológicas da Promoção da Saúde e seu potencial na construção de tecnologias de caráter emancipatório, bem como a complexidade de pesquisas de avaliação de ações nesse campo. Para tanto, descreve e analisa um projeto de promoção de desenvolvimento infantil, construído segundo as bases da Promoção da Saúde na vertente crítica e implementado por equipes de saúde da família em regiões prioritárias no município de São Paulo, e pesquisas de avaliação de suas tecnologias e estratégias de implantação. Conclui que o referencial da Promoção da Saúde contribuiu para reorientação das ações dos profissionais para a atenção integral e fortalecimento dos potenciais de saúde das crianças e famílias e que as pesquisas de avaliação de ações no campo da Promoção demandam instrumentos e abordagens múltiplos, que possibilitem abranger a complexidade de processos e resultados das ações.