Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study

The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the π stack structure. Depending on the mutual position of neighboring nucleobases, electronic coupling V may change by several orders of magnitude. In the present paper, we report the results of systematic QM/molecular dynamic (MD) calculations of the electronic couplings and on-site energies for the hole transfer. Based on 15 ns MD trajectories for several DNA oligomers, we calculate the average coupling squares 〈 V2 〉 and the energies of basepair triplets X G+ Y and X A+ Y, where X, Y=G, A, T, and C. For each of the 32 systems, 15 000 conformations separated by 1 ps are considered. The three-state generalized Mulliken-Hush method is used to derive electronic couplings for HT between neighboring basepairs. The adiabatic energies and dipole moment matrix elements are computed within the INDO/S method. We compare the rms values of V with the couplings estimated for the idealized B -DNA structure and show that in several important cases the couplings calculated for the idealized B -DNA structure are considerably underestimated. The rms values for intrastrand couplings G-G, A-A, G-A, and A-G are found to be similar, ∼0.07 eV, while the interstrand couplings are quite different. The energies of hole states G+ and A+ in the stack depend on the nature of the neighboring pairs. The X G+ Y are by 0.5 eV more stable than X A+ Y. The thermal fluctuations of the DNA structure facilitate the HT process from guanine to adenine. The tabulated couplings and on-site energies can be used as reference parameters in theoretical and computational studies of HT processes in DNA

Case-Crossover Analysis of Air Pollution Health Effects: A Systematic Review of Methodology and Application

Case-crossover is one of the most used designs for analyzing the health-related effects of air pollution. Nevertheless, no one has reviewed its application and methodology in this context. Objective: We conducted a systematic review of case-crossover (CCO) designs used to study the relationship between air pollution and morbidity and mortality, from the standpoint of methodology and application.Data sources and extraction: A search was made of the MEDLINE and EMBASE databases.Reports were classified as methodologic or applied. From the latter, the following information was extracted: author, study location, year, type of population (general or patients), dependent variable(s), independent variable(s), type of CCO design, and whether effect modification was analyzed for variables at the individual level. Data synthesis: The review covered 105 reports that fulfilled the inclusion criteria. Of these, 24 addressed methodological aspects, and the remainder involved the design’s application. In the methodological reports, the designs that yielded the best results in simulation were symmetric bidirectional CCO and time-stratified CCO. Furthermore, we observed an increase across time in the use of certain CCO designs, mainly symmetric bidirectional and time-stratified CCO. The dependent variables most frequently analyzed were those relating to hospital morbidity; the pollutants most often studied were those linked to particulate matter. Among the CCO-application reports, 13.6% studied effect modification for variables at the individual level.Conclusions: The use of CCO designs has undergone considerable growth; the most widely used designs were those that yielded better results in simulation studies: symmetric bidirectional and time-stratified CCO. However, the advantages of CCO as a method of analysis of variables at the individual level are put to little use

A atividade física em amputados transtibiais

A atividade física é um bom indicador de saúde para a população em geral. Os amputados abaixo do joelho também beneficiam com o exercício físico regular. Este trabalho pretendeu analisar a atividade física dos amputados transtibais. Para a sua realização executou-se um manuscrito da revisão sistemática da literatura e um manuscrito com base em artigos científicos. A revisão sistemática da literatura teve como objetivo analisar a atividade física, medida por instrumentos próprios, dos amputados transtibais. O outro manuscrito visou verificar quais as diferenças de atividade física em amputados vasculares e traumáticos, expor fatores que possam influenciar a atividade física e determinar um possível tempo de recomendação de exercício físico para esta população. Os resultados indicam que os amputados são menos ativos fisicamente que os indivíduos aparentemente saudáveis. Os amputados traumáticos têm uma atividade física maior que os vasculares, mas a etiologia da amputação não é a principal razão que influencia a atividade física. Esta pode ser influenciada pelo nível de amputação, pelo tempo de uso da prótese, pela funcionalidade do amputado com a prótese e a idade do amputado. A partir dos 100 minutos de atividade moderada a vigorosa já poderá ser recomendável a amputados transtibiais. Será importante a realização de estudos que abordem os amputados, uma vez que em Portugal são raras as investigações que indicam a incidência e prevalência de amputados. Mais estudos que avaliam a atividade física também seriam bem-vindos, para uma maior diversidade de opiniões e conhecimento.

A orientação homossexual e as investigações acerca da existência de componentes biológicos e genéticos determinantes; The homosexual orientation and investigations about the existence of components biological and genetics determinants

The male and female homosexual orientation has substantial prevalence in humans and can be explained by determinants of various levels: biological, genetic, psychological, social and cultural. However, the biological and genetic evidence have been the main hypotheses tested in scientific research in the world. This article aims to review research studies about the existence of genetic and biological evidence that determine homosexual orientation. Was conducted a review of the literature, using the database MedLine/PubMed and Google scholar. The papers and books were searched in Portuguese and English, using the following keywords: sexual orientation, sexual behavior, homosexuality, developmental Biology and genetics. Was selected papers of the last 22 years. Were found five main theories about the biological components: (1) fraternal birth order, (2) brain androgenization and 2D:4D ratio; (3) brain activation by pheromones; and (4) epigenetic inheritance; and four theories about the genetic components: (1) genetic polymorphism; (2) pattern of X-linked inheritance; (3) monozygotic twins; and (4) sexual antagonistic selection. Concluded that there were many scientific evidence found over time to explain some of biological and genetic components of homosexuality, especially in males. However, today, there is no definitive explanation about what are the determinants of homosexual orientation components.

Does systematic instruction in rhythmic movement influence the speech of the deaf

This paper discusses the influence of rhythm in teaching of hearing impaired children.

Systematic studies on 3d-3d and 3d-4f multimetallic complexes with interesting magnetic and/or luminescent properties

324 p.