Donut-Shaped Fingerprint In Homologous Polypeptide Relationships-A Topological Feature Related To Pathogenic Structural Changes In Conformational Disease

Features of homologous relationship of proteins can provide us a general picture of protein universe, assist protein design and analysis, and further our comprehension of the evolution of organisms. Here we carried Out a Study of the evolution Of protein molecules by investigating homologous relationships among residue segments. The motive was to identify detailed topological features of homologous relationships for short residue segments in the whole protein universe. Based on the data of a large number of non-redundant Proteins, the universe of non-membrane polypeptide was analyzed by considering both residue mutations and structural conservation. By connecting homologous segments with edges, we obtained a homologous relationship network of the whole universe of short residue segments, which we named the graph of polypeptide relationships (GPR). Since the network is extremely complicated for topological transitions, to obtain an in-depth understanding, only subgraphs composed of vital nodes of the GPR were analyzed. Such analysis of vital subgraphs of the GPR revealed a donut-shaped fingerprint. Utilization of this topological feature revealed the switch sites (where the beginning of exposure Of previously hidden "hot spots" of fibril-forming happens, in consequence a further opportunity for protein aggregation is Provided; 188-202) of the conformational conversion of the normal alpha-helix-rich prion protein PrPC to the beta-sheet-rich PrPSc that is thought to be responsible for a group of fatal neurodegenerative diseases, transmissible spongiform encephalopathies. Efforts in analyzing other proteins related to various conformational diseases are also introduced. (C) 2009 Elsevier Ltd. All rights reserved.

Familias monoparentales: satisfacción vital en madres jóvenes inmigrantes

[SPA] Conocer el bienestar psicológico subjetivo y satisfacción vital de quienes asumen la responsabilidad de las familias monoparentales mejora la acción educativa, ayudando a prevenir situaciones de riesgo y exclusión social. Este trabajo presenta el análisis de la satisfacción vital expresada por un grupo de madres jóvenes inmigrantes al frente de familias monomarentales usuarias del Programa Beregain de la Fundación Itaka-Escolapios (Bilbao). Se realizaron entrevistas individuales semiestructuradas a las madres que integran la muestra. El análisis e interpretación de datos se llevaron a cabo conforme a una metodología cualitativa, específicamente el estudio de casos. Los resultados revelaron la escasa satisfacción en ciertos ámbitos vitales relacionados con las relaciones interpersonales, el ocio, la conciliación del cuidado de sus hijos/as con la propia formación, y la imposibilidad de hacer frente a los gastos económicos sin la ayuda que reciben por parte de la fundación.

Sequence-function relationships in E. coli transcriptional regulation

Understanding how transcriptional regulatory sequence maps to regulatory function remains a difficult problem in regulatory biology. Given a particular DNA sequence for a bacterial promoter region, we would like to be able to say which transcription factors bind there, how strongly they bind, and whether they interact with each other and/or RNA polymerase, with the ultimate objective of integrating knowledge of these parameters into a prediction of gene expression levels. The theoretical framework of statistical thermodynamics provides a useful framework for doing so, enabling us to predict how gene expression levels depend on transcription factor binding energies and concentrations. We used thermodynamic models, coupled with models of the sequence-dependent binding energies of transcription factors and RNAP, to construct a genotype to phenotype map for the level of repression exhibited by the lac promoter, and tested it experimentally using a set of promoter variants from E. coli strains isolated from different natural environments. For this work, we sought to ``reverse engineer'' naturally occurring promoter sequences to understand how variations in promoter sequence affects gene expression. The natural inverse of this approach is to ``forward engineer'' promoter sequences to obtain targeted levels of gene expression. We used a high precision model of RNAP-DNA sequence dependent binding energy, coupled with a thermodynamic model relating binding energy to gene expression, to predictively design and verify a suite of synthetic E. coli promoters whose expression varied over nearly three orders of magnitude.

However, although thermodynamic models enable predictions of mean levels of gene expression, it has become evident that cell-to-cell variability or ``noise'' in gene expression can also play a biologically important role. In order to address this aspect of gene regulation, we developed models based on the chemical master equation framework and used them to explore the noise properties of a number of common E. coli regulatory motifs; these properties included the dependence of the noise on parameters such as transcription factor binding strength and copy number. We then performed experiments in which these parameters were systematically varied and measured the level of variability using mRNA FISH. The results showed a clear dependence of the noise on these parameters, in accord with model predictions.

Finally, one shortcoming of the preceding modeling frameworks is that their applicability is largely limited to systems that are already well-characterized, such as the lac promoter. Motivated by this fact, we used a high throughput promoter mutagenesis assay called Sort-Seq to explore the completely uncharacterized transcriptional regulatory DNA of the E. coli mechanosensitive channel of large conductance (MscL). We identified several candidate transcription factor binding sites, and work is continuing to identify the associated proteins.

First principles based multiparadigm modeling of electronic structures and dynamics

Electronic structures and dynamics are the key to linking the material composition and structure to functionality and performance.

An essential issue in developing semiconductor devices for photovoltaics is to design materials with optimal band gaps and relative positioning of band levels. Approximate DFT methods have been justified to predict band gaps from KS/GKS eigenvalues, but the accuracy is decisively dependent on the choice of XC functionals. We show here for CuInSe₂ and CuGaSe₂, the parent compounds of the promising CIGS solar cells, conventional LDA and GGA obtain gaps of 0.0-0.01 and 0.02-0.24 eV (versus experimental values of 1.04 and 1.67 eV), while the historically first global hybrid functional, B3PW91, is surprisingly the best, with band gaps of 1.07 and 1.58 eV. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a MAD of only 0.09 eV, which is substantially better than all modern hybrid functionals, including B3LYP (MAD of 0.19 eV) and screened hybrid functional HSE06 (MAD of 0.18 eV).

The laboratory performance of CIGS solar cells (> 20% efficiency) makes them promising candidate photovoltaic devices. However, there remains little understanding of how defects at the CIGS/CdS interface affect the band offsets and interfacial energies, and hence the performance of manufactured devices. To determine these relationships, we use the B3PW91 hybrid functional of DFT with the AEP method that we validate to provide very accurate descriptions of both band gaps and band offsets. This confirms the weak dependence of band offsets on surface orientation observed experimentally. We predict that the CBO of perfect CuInSe₂/CdS interface is large, 0.79 eV, which would dramatically degrade performance. Moreover we show that band gap widening induced by Ga adjusts only the VBO, and we find that Cd impurities do not significantly affect the CBO. Thus we show that Cu vacancies at the interface play the key role in enabling the tunability of CBO. We predict that Na further improves the CBO through electrostatically elevating the valence levels to decrease the CBO, explaining the observed essential role of Na for high performance. Moreover we find that K leads to a dramatic decrease in the CBO to 0.05 eV, much better than Na. We suggest that the efficiency of CIGS devices might be improved substantially by tuning the ratio of Na to K, with the improved phase stability of Na balancing phase instability from K. All these defects reduce interfacial stability slightly, but not significantly.

A number of exotic structures have been formed through high pressure chemistry, but applications have been hindered by difficulties in recovering the high pressure phase to ambient conditions (i.e., one atmosphere and room temperature). Here we use dispersion-corrected DFT (PBE-ulg flavor) to predict that above 60 GPa the most stable form of N₂O (the laughing gas in its molecular form) is a 1D polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03-0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions both polymers relax below 14 GPa to the same stable non-planar trans-polymer, accompanied by possible electronic structure transitions. The predicted phonon spectrum and dissociation kinetics validate the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a new type of conducting polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions.

Modeling non-adiabatic electron dynamics has been a long-standing challenge for computational chemistry and materials science, and the eFF method presents a cost-efficient alternative. However, due to the deficiency of FSG representation, eFF is limited to low-Z elements with electrons of predominant s-character. To overcome this, we introduce a formal set of ECP extensions that enable accurate description of p-block elements. The extensions consist of a model representing the core electrons with the nucleus as a single pseudo particle represented by FSG, interacting with valence electrons through ECPs. We demonstrate and validate the ECP extensions for complex bonding structures, geometries, and energetics of systems with p-block character (C, O, Al, Si) and apply them to study materials under extreme mechanical loading conditions.

Despite its success, the eFF framework has some limitations, originated from both the design of Pauli potentials and the FSG representation. To overcome these, we develop a new framework of two-level hierarchy that is a more rigorous and accurate successor to the eFF method. The fundamental level, GHA-QM, is based on a new set of Pauli potentials that renders exact QM level of accuracy for any FSG represented electron systems. To achieve this, we start with using exactly derived energy expressions for the same spin electron pair, and fitting a simple functional form, inspired by DFT, against open singlet electron pair curves (H₂ systems). Symmetric and asymmetric scaling factors are then introduced at this level to recover the QM total energies of multiple electron pair systems from the sum of local interactions. To complement the imperfect FSG representation, the AMPERE extension is implemented, and aims at embedding the interactions associated with both the cusp condition and explicit nodal structures. The whole GHA-QM+AMPERE framework is tested on H element, and the preliminary results are promising.

Investigations of certain eco-physiological characteristics of the broad and long-pincered crayfish in connection with their interspecific relationships. [Translation from: Lietuvas TSR Mokslu Akademijos Darbai, C Serija 2(40), 279-286, 1966.]

The results are described of eco-physiological investigations of the broad-pincered (Astacus astacus L.J.) crayfish and the long-pincered (Astacus astacus Esch.) crayfish, conducted in 1963—64 in the Institute of Zoology and Parasitology of the Academy of Science of the Lithuanian SSR, for the purpose of studying the interspecific relationship of these two species. In the course of the investigation were determined: the influence of the temperature of the environment on the consumption of oxygen by full grown individuals of both species and on the respiratory movements of the scaphognathites, the threshold temperatures and the saturation of the water by oxygen, the diel activity in the winter period.

Novas conexões, velhos associativismos: projetos sociais em escolas de samba mirins

Nas comunidades, a transmissão se dá via oral. No samba não é diferente. Desde a fundação das escolas de samba, crianças e adolescentes participam ativamente, junto com as suas famílias, das atividades dessas escolas, inclusive do desfile carnavalesco. Essas crianças e adolescentes têm, há décadas, espaços próprios nas escolas de samba: a ala das crianças e mais recentemente escolinhas de mestre-sala e porta-bandeira, e participação em baterias mirins, trazendo perspectiva de profissionalização e de renovação nas próprias escolas e por fim, a criação, a partir de 1980, das escolas de samba mirins, que atualmente abrem o carnaval do Rio de Janeiro. Hoje há 16 escolas, agregadas em uma associação específica, majoritariamente derivadas das escolas mães, que trazem nos desfiles mais de vinte e cinco mil crianças e adolescentes na sexta-feira que antecede o Carnaval. As Escolas de Samba Mirins tentam inserir-se nas políticas sociais para a juventude, principalmente a pobre, para a promoção da cidadania e a revitalização do sentido de comunidade. Fundadas nas áreas mais antigas do Rio de Janeiro, principalmente a área de planejamento três os subúrbios onde se concentram, estas escolas de samba mirins mantém estreito laço com sua vizinhança, estimulando a sociabilidade, as relações intergeracionais e a construção da confiança, fundamental para o surgimento da eficácia coletiva e do desenvolvimento do capital social nestes espaços. Além disso, suprem a ausência de áreas de lazer e equipamentos culturais destes espaços, fortalecendo os laços com os vizinhos e amigos e evitando, de alguma maneira, que o tráfico de drogas violento fragmente ainda mais a vida social e cultural da região. Nesse sentido, as escolas de samba mirins contribuem para a valorização da cultura carioca e se constituem enquanto proposta para promoção da saúde e prevenção da violência, principalmente a gerada pelo tráfico de drogas e a repressão policial contra este tráfico com um caráter desagregador nas vizinhanças onde essas escolas se organizaram originalmente.

Interfaces e lacunas na assistência prestada ao adolescente soropositivo

O objetivo desta dissertação foi estudar as várias interfaces e possíveis insuficiências no atendimento prestado aos adolescentes que vivem com HIV / AIDS. Assim, a área de pesquisa concentrou-se em algumas unidades de saúde da área do Rio de Janeiro - Programa municipal 2.2. O primeiro capítulo descreve um esboço histórico da formação do Estado moderno e as bases para a política social sustentável do Estado capitalista contemporâneo culminando com a análise da construção de um modelo de proteção social no Brasil, depois dos anos trinta. Desta forma, o Estado é visto como uma área atravessada por paradoxal interesses conflitantes e as políticas sociais, administradas no interior do estado, sendo fruto de processos históricos, econômicos e políticos. No segundo capítulo, os problemas da política de saúde no Brasil são discutidos, enfocando as orientações das políticas sobre a AIDS e a adolescência. Em primeiro lugar, os aspectos históricos sobre as políticas de AIDS são analisados e, em seguida, há uma investigação do conceito de adolescência e os princípios norteadores do Estatuto da Criança e do Adolescente e do Programa Saúde do Adolescente. No terceiro capítulo o material coletado na pesquisa por profissionais de saúde é analisado e relacionado com o estudo documental com a crítica das políticas destinadas. A conclusão mostra que, apesar de todo o progresso clínico e / ou farmacológico para o tratamento de pessoas vivendo com AIDS e na formulação de políticas públicas para garantir os direitos, os adolescentes precisam de espaços de boas-vindas nas relações sociais, onde nem a família, a religião, a escola e seus pares estão preparados para essa proximidade. Outra questão importante é a incapacidade dos profissionais de saúde para lidar com os vários aspectos da doença. Contas de contenção e abuso são comuns, revelando que as unidades de saúde nem sempre desenvolvem o seu potencial para cuidar.

Oxygen relationships in intermittent sand filtration of wastewaters

A model for some of the many physical-chemical and biological processes in intermittent sand filtration of wastewaters is described and an expression for oxygen transfer is formulated.

The model assumes that aerobic bacterial activity within the sand or soil matrix is limited, mostly by oxygen deficiency, while the surface is ponded with wastewater. Atmospheric oxygen reenters into the soil after infiltration ends. Aerobic activity is resumed, but the extent of penetration of oxygen is limited and some depths may be always anaerobic. These assumptions lead to the conclusion that the percolate shows large variations with respect to the concentration of certain contaminants, with some portions showing little change in a specific contaminant. Analyses of soil moisture in field studies and of effluent from laboratory sand columns substantiated the model.

The oxygen content of the system at sufficiently long times after addition of wastes can be described by a quasi-steady-state diffusion equation including a term for an oxygen sink. Measurements of oxygen content during laboratory and field studies show that the oxygen profile changes only slightly up to two days after the quasi-steady state is attained.

Results of these hypotheses and experimental verification can be applied in the operation of existing facilities and in the interpretation of data from pilot plant-studies.

An enactive and dynamical systems theory account of dyadic relationships

Many social relationships are a locus of struggle and suffering, either at the individual or interactional level. In this paper we explore why this is the case and suggest a modeling approach for dyadic interactions and the well-being of the participants. To this end we bring together an enactive approach to self with dynamical systems theory. Our basic assumption is that the quality of any social interaction or relationship fundamentally depends on the nature and constitution of the individuals engaged in these interactions. From an enactive perspective the self is conceived as an embodied and socially enacted autonomous system striving to maintain an identity. This striving involves a basic two-fold goal: the ability to exist as an individual in one's own right, while also being open to and affected by others. In terms of dynamical systems theory one can thus consider the individual self as a self-other organized system represented by a phase space spanned by the dimensions of distinction and participation, where attractors can be defined. Based on two everyday examples of dyadic relationship we propose a simple model of relationship dynamics, in which struggle or well-being in the dyad is analyzed in terms of movements of dyadic states that are in tension or in harmony with individually developed attractors. Our model predicts that relationships can be sustained when the dyad develops a new joint attractor toward which dyadic states tend to move, and well-being when this attractor is in balance with the individuals' attractors. We outline how this can inspire research on psychotherapy. The psychotherapy process itself provides a setting that supports clients to become aware how they fare with regards to the two-fold norm of distinction and participation and develop, through active engagement between client (or couple) and therapist, strategies to co-negotiate their self-organization.

Spatial and seasonal relationships between Pacific harbor seals (Phoca vitulina richardii) and their prey, at multiple scales

Knowing where pinnipeds forage is vital to managing and protecting their populations, and for assessing potential interactions with fisheries. We assessed the spatial relationship between the seasonal distribution of Pacific harbor seals (Phoca vitulina richardii) outfitted with satellite transmitters and the seasonal distributions of potential harbor seal prey species in San Francisco Bay, California. Pearson’s correlation coefficients were calculated between the number of harbor seal locations in an area of the San Francisco Bay and the abundance of specific prey species in the same area. The influence of scale on the analyses was assessed by varying the scale of analysis from 1 to 10 km. There was consistency in the prey species targeted by harbor seals year-round, although there were seasonal differences between the most important prey species. The highest correlations between harbor seals and their prey were found for seasonally abundant benthic species, located within about 10 km of the primary haul-out site. Probable foraging habitat for harbor seals was identified, based on areas with high abundances of prey species that were strongly correlated with harbor seal distribution. With comparable local data inputs, this approach has potential application to pinniped management in other areas, and to decisions about the location of marine reserves designed to protect these species.

Multiple stable reference points in oyster populations: biological relationships for the eastern oyster (Crassostrea virginica) in Delaware Bay

Abstract—In the first of two companion papers, a 54-yr time series for the oyster population in the New Jersey waters of Delaware Bay was analyzed to develop biological relationships necessary to evaluate maximum sustainable yield (MSY) reference points and to consider how multiple stable points affect reference point-based management. The time series encompassed two regime shifts, one circa 1970 that ushered in a 15-yr period of high abundance, and a second in 1985 that ushered in a 20-yr period of low abundance. The intervening and succeeding periods have the attributes of alternate stable states. The biological relationships between abundance, recruitment, and mortality were unusual in four ways. First, the broodstock–recruitment relationship at low abundance may have been driven more by the provision of settlement sites for larvae by the adults than by fecundity. Second, the natural mortality rate was temporally unstable and bore a nonlinear relationship to abundance. Third, combined high abundance and low mortality, though likely requiring favorable environmental conditions, seemed also to be a self-reinforcing phenomenon. As a consequence, the abundance –mortality relationship exhibited both compensatory and depensatory components. Fourth, the geographic distribution of the stock was intertwined with abundance and mortality, such that interrelationships were functions both of spatial organization and inherent populatio

Prosomal-width-to-weight relationships in American horseshoe crabs (Limulus polyphemus): examining conversion factors used to estimate landings

Horseshoe crabs (Limulus polyphemus) are valued by many stakeholders, including the commercial fishing industry, biomedical companies, and environmental interest groups. We designed a study to test the accuracy of the conversion factors that were used by NOAA Fisheries and state agencies to estimate horseshoe crab landings before mandatory reporting that began in 1998. Our results indicate that the NOAA Fisheries conversion factor consistently overestimates the weight of male horseshoe crabs, particularly those from New England populations. Because of the inaccuracy of this and other conversion factors, states are now mandated to report the number (not biomass) and sex of landed horseshoe crabs. However, accurate estimates of biomass are still necessary for use in prediction models that are being developed to better manage the horseshoe crab fishery. We recommend that managers use the conversion factors presented in this study to convert current landing data from numbers to biomass of harvested horseshoe crabs for future assessments.

Reconstruction of original body size and estimation of allometric relationships for the longfin inshore squid (Loligo pealeii) and northern shortfin squid (Illex illecebrosus)

Quantification of predator-prey body size relationships is essential to understanding trophic dynamics in marine ecosystems. Prey lengths recovered from predator stomachs help determine the sizes of prey most influential in supporting predator growth and to ascertain size-specific effects of natural mortality on prey populations (Bax, 1998; Claessen et al., 2002). Estimating prey size from stomach content analyses is often hindered because of the degradation of tissue and bone by digestion. Furthermore, reconstruction of original prey size from digested remains requires species-specific reference materials and techniques. A number of diagnostic guides for freshwater (Hansel et al., 1988) and marine (Watt et al., 1997; Granadeiro and Silva, 2000) prey species exist; however they are limited to specific geographic regions (Smale et al., 1995; Gosztonyi et al., 2007). Predictive equations for reconstructing original prey size from diagnostic bones in marine fishes have been developed in several studies of piscivorous fishes of the Northwest Atlantic Ocean (Scharf et al., 1998; Wood, 2005). Conversely, morphometric relationships for cephalopods in this region are scarce despite their importance to a wide range of predators, such as finfish (Bowman et al., 2000 ; Staudinger, 2006), elasmobranchs (Kohler, 1987), and marine mammals (Gannon et al., 1997; Williams, 1999).