Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field

A 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS clusters and an increase in the micellar radius to 2.23 nm, in agreement with experimental results. An important conclusion, is be aware that simulations employed in one aggregate, should be considered as a constraint. Size and shape distribution must be analyzed.

Termodinâmica estatística de líquidos com o método de Monte Carlo. II. O líquido clorofórmio

Thermodynamic properties and radial distribution functions for liquid chloroform were calculated using the Monte Carlo method implemented with Metropolis algorithm in the NpT ensemble at 298 K and 1 atm. A five site model was developed to represent the chloroform molecules. A force field composed by Lennard-Jones and Coulomb potential functions was used to calculate the intermolecular energy. The partial charges needed to represent the Coulombic interactions were obtained from quantum chemical ab initio calculations. The Lennard-Jones parameters were adjusted to reproduce experimental values for density and enthalpy of vaporization for pure liquid. All thermodynamic results are in excelent agreement with experimental data. The correlation functions calculated are in good accordance with theoretical results avaliable in the literature. The free energy for solvating one chloroform molecule into its own liquid at 298 K and 1 atm was computed as an additional test of the potential model. The result obtained compares well with the experimental value. The medium effects on cis/trans convertion of a hypotetical solute in water TIP4P and chloroform solvents were also accomplished. The results obtained from this investigation are in agreement with estimates of the continuous theory of solvation.

Metodologia para obtenção de parâmetros de mecânica molecular aplicados a compostos de coordenação

A methodology is presented to obtain force field parameters to be used in molecular mechanics. The case of Ru(II) is investigated and the parameters obtained, specially its covalent radii, are employed to model Ru(II) coordination compound. The combined use of molecular mechanics with ab initio methods allowed us to predict the metal-ligand stretching force constant for Ru(II) coordination compounds.

Construção de campo de força empírico para estudo de complexos de Fe(III) com interesse bioinorgânico

In this work we present a new parametrization in molecular mechanics for studying iron complexes. This force field was implemented in the FORCES 2000 program, developed in our group for studying in coordination compounds of interest in bioinorganic chemistry. Mononuclear and dinuclear iron complexes were studied using this program with good success.

Analysis of the genetic variability of PvMSP-3α among Plasmodium vivax in Brazilian field isolates

Reliable molecular markers are essential for a better understanding of the molecular epidemiology of Plasmodium vivax, which is a neglected human malaria parasite. The aim of this study was to analyze the genetic diversity of P. vivax isolates from the Brazilian Amazon using polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP) analysis of the highly polymorphic merozoite surface protein-3alpha (PvMSP-3α) gene. To accomplish this, 60 isolates of P. vivax from different endemic areas in the Brazilian Amazon were collected. The PvMSP-3α gene was amplified by nested-PCR. Three major types of the PvMSP-3α locus were detected at different frequencies: type A (68%), B (15%) and C (17%). A single sample showed two PCR fragments, which corresponded to infection with types A and C. PCR-RFLP analysis using the HhaI restriction enzyme for 52 isolates clearly identified 11 haplotypes, eight of which were from type A, two from type B and only one from type C. Seven other isolates did not show a clear pattern using PCR-RFLP. This result might be due to multiple clone infections. This study showed a high diversity of the PvMSP-3α gene among P. vivax isolates from the Brazilian Amazon, but also indicated that the detection performance of PCR-RFLP of the PvMSP-3α gene may not be sufficient to detect multiple clone infections.

Violence as a research object and intervention in the health field: an analysis from the production of the Research Group on Gender, Health and Nursingi

The study aimed to describe how violence is revealed in the production of the Research Group on Gender, Health and Nursing. This is a historical research of qualitative approach, which evaluated the production of the Research Group, through content analysis. The results show gender as a central category in determining violence and health practices. This aspect determines limitations on professional practices of coping, such as the invisibility of the problem. The female autonomy, the use of alcohol and drugs and social vulnerability play an important relation with the phenomenon and the bond is revealed as potentiality of health practices to address the problem. Conclusion: The gender perspective in nursing research is an innovative field and counter-hegemonic, a possibility to assume a meaning of praxis by transforming potential of understanding and modes of intervention in the phenomenon of gender violence.

A frequency-domain pseudo-force method for dynamic structural analysis nonlinear systems and nonproportional damping

A frequency-domain method for nonlinear analysis of structural systems with viscous, hysteretic, nonproportional and frequency-dependent damping is presented. The nonlinear effects and nonproportional damping are considered through pseudo-force terms. The modal coordinates uncoupled equations are iteratively solved. The treatment of initial conditions in the frequency domain which is necessary for the treatment of the uncoupled equations is initially adressed.

Contact force-guided catheter ablation for the treatment of atrial fibrillation: a meta-analysis of randomized, controlled trials

Contact force (CF) sensing technology allows real-time monitoring during catheter ablation for atrial fibrillation (AF). However, the effect of CF sensing technology on procedural parameters and clinical outcomes still needs clarification. Because of the inconsistent results thus far in this area, we performed a meta-analysis to determine whether CF sensing technology can improve procedural parameters and clinical outcomes for the treatment of AF. Studies examining the benefits of CF sensing technology were identified in English-language articles by searching the MEDLINE, Web of Science, and Cochrane Library databases (inception to May 2015). Ten randomized, controlled trials involving 1834 patients (1263 males, 571 females) were included in the meta-analysis (681 in the CF group, 1153 in the control group). Overall, the ablation time was significantly decreased by 7.34 min (95%CI=-12.21 to -2.46; P=0.003, Z test) in the CF group compared with the control group. CF sensing technology was associated with significantly improved freedom from AF after 12 months (OR=1.55, 95%CI=1.20 to 1.99; P=0.0007) and complications were significantly lower in the CF group than in the control group (OR=0.50, 95%CI=0.29 to 0.87; P=0.01). However, fluoroscopy time analysis showed no significantly decreased trend associated with CF-guided catheter ablation (weighted mean difference: -2.59; 95%CI=-9.06 to 3.88; P=0.43). The present meta-analysis shows improvement in ablation time and freedom from AF after 12 months in AF patients treated with CF-guided catheter ablation. However, CF-guided catheter ablation does not decrease fluoroscopy time.

Brazil: an emerging military power? The problem of the use of force in Brazilian international relations in the 21st century

The central goal of this paper is thinking about the Brazilian military power and its linking to the international ambitions of the country in the 21st century. After a comparative analysis to other BRICs and with a historical one about Brazil's strategic irrelevance, we aim to establish what the minimum military capacity Brazil would need in order to meet the country's latest international interests. Similarly, it will be discussed if the National Strategy of Defense, approved in 2008, and the recent strategic agreements signed with France represent one more step toward this minimum military capacity.

What does the field of International Relations look like in South America?

Abstract This article provides a comprehensive picture of IR in South America by applying content analysis to 7,857 articles published in 35 journals from six South American countries from 2006 to 2014 in order to discover what the predominant theories, methods and research areas in this field are, how scholars tend to combine them in their research designs, and what the profiles of regional journals are, regarding their epistemological, methodological and subject preferences. The findings reveal a predominantly Positivist and largely Qualitative discipline, resembling North American and European IR.

Network dynamics in scientific knowledge acquisition: an analysis in three public universities in the state of Bahia

This paper aims to cast some light on the dynamics of knowledge networks in developing countries by analyzing the scientific production of the largest university in the Northeast of Brazil and its influence on some of the remaining regional research institutions in the state of Bahia. Using a methodology test to be employed in a larger project, the Universidade Federal da Bahia (UFBA) (Federal University of Bahia), the Universidade do Estado da Bahia (Uneb) (State of Bahia University) and the Universidade Estadual de Santa Cruz (Uesc)'s (Santa Cruz State University) scientific productions are discussed in one of their most traditionally expressive sectors in academic production - namely, the field of chemistry, using social network analysis of co-authorship networks to investigate the existence of small world phenomena and the importance of these phenomena in research performance in these three universities. The results already obtained through this research bring to light data of considerable interest concerning the scientific production in unconsolidated research universities. It shows the important participation of the UFBA network in the composition of the other two public universities research networks, indicating a possible occurrence of small world phenomena in the UFBA and Uesc networks, as well as the importance of individual researchers in consolidating research networks in peripheral universities. The article also hints that the methodology employed appears to be adequate insofar as scientific production may be used as a proxy for scientific knowledge.

Analysis of genetic relatedness between populations of Aedes aegypti from different geographic regions of São Paulo state, Brazil

RAPD markers have been used for the analysis of genetic differentiation of Aedes aegypti, because they allow the study of genetic relationships among populations. The aim of this study was to identify populations in different geographic regions of the São Paulo State in order to understand the infestation pattern of A. aegypti. The dendrogram constructed with the combined data set of the RAPD patterns showed that the mosquitoes were segregated into two major clusters. Mosquitoes from the Western region of the São Paulo State constituted one cluster and the other was composed of mosquitoes from a laboratory strain and from a coastal city, where the largest Latin American port is located. These data are in agreement with the report on the infestation in the São Paulo State. The genetic proximity was greater between mosquitoes whose geographic origin was closer. However, mosquitoes from the coastal city were genetically closer to laboratory-reared mosquitoes than to field-collected mosquitoes from the São Paulo State. The origin of the infestation in this place remains unclear, but certainly it is related to mosquitoes of origins different from those that infested the West and North region of the State in the 80's.

Analysis of the clonal relationship among clinical isolates of Salmonella enterica serovar Infantis by different typing methods

Salmonella Infantis has been the second most common serovar in Argentina in the last two years, being isolated mostly from paediatric hospitalised patients. In order to determine the clonal relationship among Salmonella Infantis strains, we examined 15 isolates from paediatric patient faeces in Argentina (12 geographically related and 3 geographically non-related) by using antimicrobial susceptibility, plasmid profiling, repetitive extragenic palindromic (REP) PCR, enterobacterial repetitive intergenic consensus (ERIC) PCR, and low-frequency restriction analysis of chromosomal DNA by pulsed field gel electrophoresis (PFGE). Four Spanish strains were included as controls of clonal diversity in molecular techniques. Antibiotype and plasmid profile was not useful as epidemiological tools. PFGE and REP-PCR were able to discriminate between Argentinean and Spanish isolates of Salmonella Infantis allowing to detect genetically related strains in three different cities. This finding indicates that a possible spread of a clone of this serovar in the North-eastern Region of Argentina has taken place in 1998.

Thermostability of heterophile antibodies from human sera infected with Schistosoma mansoni and geo-helminths: an immuno-metric statistical analysis

Antibody in human sera that induces lysis of sheep erythrocytes in hemolytic assay was investigated. The present study showed that the presence in serum of the thermostable cytolytic anti-sheep red blood cells antibodies is dependent on the Schistosoma mansoni infection, and this is more frequent in adults than in children. The thermostable characteristic of hemolysins in normal sera was not dependent on the presence of Ascaris lumbricoides, Trichuris trichiura or hookworm geo-helminths. Further, thermostable complement-activating heterophile antibodies were noticed in children in association with massive number of S. mansoni eggs. The results were obtained by using the z- and the chi-square tests. The z-test allows us to formulate a one-sided alternative, i.e., a tendency of one of the attributes. On the other hand, the chi-square test analyzes the independence between attributes by using a contingency table. Besides the obtained results being interesting in the field of schistosomiasis mansoni, they can provide a new insight into the use of statistics in medical science.

Occurrence of Triatoma costalimai (Hemiptera: Reduviidae) in different environments and climatic seasons: a field study in the Brazilian savanna

INTRODUCTION: Trypanosoma cruzi-infected specimens of Triatoma costalimai have been detected in domiciliary units of Central Brazil, thereby maintaining the potential risk of vectorial transmission of Chagas disease. The aim of this study was to determine the occurrence and natural infection of T. costalimai in different environments (gallery forest, dry forest and peridomicile) and climatic seasons (wet and dry), in the municipality of Mambaí, State of Goiás, Brazil. METHODS: Triatomines were captured in October 2010 and in June 2011, employing two different methods (manual capture and mouse-baited adhesive traps). The insects were later separated by sex and nymphal stage, counted and examined parasitologically by abdominal compression and microscopic analysis of feces. RESULTS: Triatoma costalimai was found in three environments and in the two seasons studied. Overall, capture success of 900 traps and 60 blocks of rocks inspected was 5.8% and 11.7%, respectively. The occurrence of T. costalimai was higher among rocks in the peridomicile, where 97% of the 131 specimens were captured. The proportion of nymphs (98%) was much higher than that of adults, which were only detected in peridomicile. Most (95%) insects were captured during the wet season, with predominance of early-stage nymphs. None of the 43 specimens examined were infected by trypanosomatids. CONCLUSIONS: The results indicate a greater occurrence of T. costalimai in peridomiciliary environments and during the wet season in Mambaí, Goiás, highlighting the synanthropic behavior of this triatomine species in one area of the Brazilian savanna and the importance of entomological surveillance.