Effects of Crossing Saddle Coil Conductors: Electric Length X Mutual Inductance

In magnetic resonance imaging (MRI), either on human or animal studies, the main requirements for radiofrequency (RF) coils are to produce a homogeneous RF field while used as a transmitter coil and to have the best signal-to-noise ratio (SNR) while used as a receiver. Besides, they need to be easily frequency adjustable and have input impedance matching 50 Omega to several different load conditions. New theoretical and practical concepts are presented here for considerable enhancing of RF coil homogeneity for MRI experiments on small animals. To optimize field homogeneity, we have performed simulations using Blot and Savart law varying the coil`s window angle, achieving the optimum one. However, when the coil`s dimensions are the same order of the wave length and according to transmission line theory, differences in electrical length and effects of mutual inductances between adjacent strip conductors decrease both field homogeneity and SNR. The problematic interactions between strip conductors by means of mutual inductance were eliminated by inserting crossings at half electrical length, avoiding distortion on current density, thus eliminating sources of field inhomogeneity. Experimental results show that measured field maps and simulations are in good agreement. The new coil design, dubbed double-crossed saddle described here have field homogeneity and SNR superior than the linearly driven 8-rung birdcage coil. One of our major findings was that the effects of mutual inductance are more significant than differences in electrical length for this frequency and coil dimensions. In vitro images of a primate Cebus paela brain were acquired, confirming double-crossed saddle superiority. (C) 2010 Wiley Periodicals, Inc. Concepts Magn Reson Part B (Magn Reson Engineering) 37B: 193-201, 2010

Quasi-perfect state transfer in a bosonic dissipative network

In this paper we propose a scheme for quasi-perfect state transfer in a network of dissipative harmonic oscillators. We consider ideal sender and receiver oscillators connected by a chain of nonideal transmitter oscillators coupled by nearest-neighbour resonances. From the algebraic properties of the dynamical quantities describing the evolution of the network state, we derive a criterion, fixing the coupling strengths between all the oscillators, apart from their natural frequencies, enabling perfect state transfer in the particular case of ideal transmitter oscillators. Our criterion provides an easily manipulated formula enabling perfect state transfer in the special case where the network nonidealities are disregarded. We also extend such a criterion to dissipative networks where the fidelity of the transferred state decreases due to the loss mechanisms. To circumvent almost completely the adverse effect of decoherence, we propose a protocol to achieve quasi-perfect state transfer in nonideal networks. By adjusting the common frequency of the sender and the receiver oscillators to be out of resonance with that of the transmitters, we demonstrate that the sender`s state tunnels to the receiver oscillator by virtually exciting the nonideal transmitter chain. This virtual process makes negligible the decay rate associated with the transmitter line at the expense of delaying the time interval for the state transfer process. Apart from our analytical results, numerical computations are presented to illustrate our protocol.

Cell-cell signal-dependent dynamic interactions between HD-GYP and GGDEF domain proteins mediate virulence in Xanthomonas campestris

RpfG is a paradigm for a class of widespread bacterial two-component regulators with a CheY-like receiver domain attached to a histidine-aspartic acid-glycine-tyrosine-proline (HD-GYP) cyclic di-GMP phosphodiesterase domain. In the plant pathogen Xanthomonas campestris pv. campestris (Xcc), a two-component system comprising RpfG and the complex sensor kinase RpfC is implicated in sensing and responding to the diffusible signaling factor (DSF), which is essential for cell-cell signaling. RpfF is involved in synthesizing DSF, and mutations of rpfF, rpfG, or rpfC lead to a coordinate reduction in the synthesis of virulence factors such as extracellular enzymes, biofilm structure, and motility. Using yeast two-hybrid analysis and fluorescence resonance energy transfer experiments in Xcc, we show that the physical interaction of RpfG with two proteins with diguanylate cyclase (GGDEF) domains controls a subset of RpfG-regulated virulence functions. RpfG interactions were abolished by alanine substitutions of the three residues of the conserved GYP motif in the HD-GYP domain. Changing the GYP motif or deletion of the two GGDEF-domain proteins reduced Xcc motility but not the synthesis of extracellular enzymes or biofilm formation. RpfG-GGDEF interactions are dynamic and depend on DSF signaling, being reduced in the rpfF mutant but restored by DSF addition. The results are consistent with a model in which DSF signal transduction controlling motility depends on a highly regulated, dynamic interaction of proteins that influence the localized expression of cyclic di-GMP.

Electrical Evaluation of a Low Concentrating PVT Collector Based on Performance Ratio

Photovoltaic Thermal/Hybrid collectors are an emerging technology that combines PV and solar thermal collectors by producing heat and electricity simultaneously. In this paper, the electrical performance evaluation of a low concentrating PVT collector was done through two testing parts: power comparison and performance ratio testing. For the performance ratio testing, it is required to identify and measure the factors affecting the performance ratio on a low concentrating PVT collector. Factors such as PV cell configuration, collector acceptance angle, flow rate, tracking the sun, temperature dependence and diffuse to irradiance ratio. Solarus low concentrating PVT collector V12 was tested at Dalarna University in Sweden using the electrical equipment at the solar laboratory. The PV testing has showed differences between the two receivers. Back2 was producing 1.8 energy output more than Back1 throughout the day. Front1 and Front2 were almost the same output performance. Performance tests showed that the cell configuration for Receiver2 with cells grouping (6- 32-32-6) has proved to have a better performance ratio when to it comes to minimizing the shading effect leading to more output power throughout the day because of lowering the mismatch losses. Different factors were measured and presented in this thesis in chapter 5. With the current design, it has been obtained a peak power at STC of 107W per receiver. The solar cells have an electrical efficiency of approximately 19% while the maximum measured electrical efficiency for the collector was approximately 18 % per active cell area, in addition to a temperature coefficient of -0.53%/ ˚C. Finally a recommendation was done to help Solarus AB to know how much the electrical performance is affected during variable ambient condition and be able to use the results for analyzing and introducing new modification if needed.

Computerized identification of motor complications in Parkinson's disease

Objective: To investigate whether spirography-based objective measures are able to effectively characterize the severity of unwanted symptom states (Off and dyskinesia) and discriminate them from motor state of healthy elderly subjects. Background: Sixty-five patients with advanced Parkinson’s disease (PD) and 10 healthy elderly (HE) subjects performed repeated assessments of spirography, using a touch screen telemetry device in their home environments. On inclusion, the patients were either treated with levodopa-carbidopa intestinal gel or were candidates for switching to this treatment. On each test occasion, the subjects were asked trace a pre-drawn Archimedes spiral shown on the screen, using an ergonomic pen stylus. The test was repeated three times and was performed using dominant hand. A clinician used a web interface which animated the spiral drawings, allowing him to observe different kinematic features, like accelerations and spatial changes, during the drawing process and to rate different motor impairments. Initially, the motor impairments of drawing speed, irregularity and hesitation were rated on a 0 (normal) to 4 (extremely severe) scales followed by marking the momentary motor state of the patient into 2 categories that is Off and Dyskinesia. A sample of spirals drawn by HE subjects was randomly selected and used in subsequent analysis. Methods: The raw spiral data, consisting of stylus position and timestamp, were processed using time series analysis techniques like discrete wavelet transform, approximate entropy and dynamic time warping in order to extract 13 quantitative measures for representing meaningful motor impairment information. A principal component analysis (PCA) was used to reduce the dimensions of the quantitative measures into 4 principal components (PC). In order to classify the motor states into 3 categories that is Off, HE and dyskinesia, a logistic regression model was used as a classifier to map the 4 PCs to the corresponding clinically assigned motor state categories. A stratified 10-fold cross-validation (also known as rotation estimation) was applied to assess the generalization ability of the logistic regression classifier to future independent data sets. To investigate mean differences of the 4 PCs across the three categories, a one-way ANOVA test followed by Tukey multiple comparisons was used. Results: The agreements between computed and clinician ratings were very good with a weighted area under the receiver operating characteristic curve (AUC) coefficient of 0.91. The mean PC scores were different across the three motor state categories, only at different levels. The first 2 PCs were good at discriminating between the motor states whereas the PC3 was good at discriminating between HE subjects and PD patients. The mean scores of PC4 showed a trend across the three states but without significant differences. The Spearman’s rank correlations between the first 2 PCs and clinically assessed motor impairments were as follows: drawing speed (PC1, 0.34; PC2, 0.83), irregularity (PC1, 0.17; PC2, 0.17), and hesitation (PC1, 0.27; PC2, 0.77). Conclusions: These findings suggest that spirography-based objective measures are valid measures of spatial- and time-dependent deficits and can be used to distinguish drug-related motor dysfunctions between Off and dyskinesia in PD. These measures can be potentially useful during clinical evaluation of individualized drug-related complications such as over- and under-medications thus maximizing the amount of time the patients spend in the On state.

A Computer Vision Framework For Finger-Tapping Evaluation In Parkinson's Disease

Objective: To define and evaluate a Computer-Vision (CV) method for scoring Paced Finger-Tapping (PFT) in Parkinson's disease (PD) using quantitative motion analysis of index-fingers and to compare the obtained scores to the UPDRS (Unified Parkinson's Disease Rating Scale) finger-taps (FT). Background: The naked-eye evaluation of PFT in clinical practice results in coarse resolution to determine PD status. Besides, sensor mechanisms for PFT evaluation may cause patients discomfort. In order to avoid cost and effort of applying wearable sensors, a CV system for non-invasive PFT evaluation is introduced. Methods: A database of 221 PFT videos from 6 PD patients was processed. The subjects were instructed to position their hands above their shoulders besides the face and tap the index-finger against the thumb consistently with speed. They were facing towards a pivoted camera during recording. The videos were rated by two clinicians between symptom levels 0-to-3 using UPDRS-FT. The CV method incorporates a motion analyzer and a face detector. The method detects the face of testee in each video-frame. The frame is split into two images from face-rectangle center. Two regions of interest are located in each image to detect index-finger motion of left and right hands respectively. The tracking of opening and closing phases of dominant hand index-finger produces a tapping time-series. This time-series is normalized by the face height. The normalization calibrates the amplitude in tapping signal which is affected by the varying distance between camera and subject (farther the camera, lesser the amplitude). A total of 15 features were classified using K-nearest neighbor (KNN) classifier to characterize the symptoms levels in UPDRS-FT. The target ratings provided by the raters were averaged. Results: A 10-fold cross validation in KNN classified 221 videos between 3 symptom levels with 75% accuracy. An area under the receiver operating characteristic curves of 82.6% supports feasibility of the obtained features to replicate clinical assessments. Conclusions: The system is able to track index-finger motion to estimate tapping symptoms in PD. It has certain advantages compared to other technologies (e.g. magnetic sensors, accelerometers etc.) for PFT evaluation to improve and automate the ratings

Automatic spiral analysis for objective assessment of motor symptoms in Parkinson's disease

A challenge for the clinical management of advanced Parkinson’s disease (PD) patients is the emergence of fluctuations in motor performance, which represents a significant source of disability during activities of daily living of the patients. There is a lack of objective measurement of treatment effects for in-clinic and at-home use that can provide an overview of the treatment response. The objective of this paper was to develop a method for objective quantification of advanced PD motor symptoms related to off episodes and peak dose dyskinesia, using spiral data gathered by a touch screen telemetry device. More specifically, the aim was to objectively characterize motor symptoms (bradykinesia and dyskinesia), to help in automating the process of visual interpretation of movement anomalies in spirals as rated by movement disorder specialists. Digitized upper limb movement data of 65 advanced PD patients and 10 healthy (HE) subjects were recorded as they performed spiral drawing tasks on a touch screen device in their home environment settings. Several spatiotemporal features were extracted from the time series and used as inputs to machine learning methods. The methods were validated against ratings on animated spirals scored by four movement disorder specialists who visually assessed a set of kinematic features and the motor symptom. The ability of the method to discriminate between PD patients and HE subjects and the test-retest reliability of the computed scores were also evaluated. Computed scores correlated well with mean visual ratings of individual kinematic features. The best performing classifier (Multilayer Perceptron) classified the motor symptom (bradykinesia or dyskinesia) with an accuracy of 84% and area under the receiver operating characteristics curve of 0.86 in relation to visual classifications of the raters. In addition, the method provided high discriminating power when distinguishing between PD patients and HE subjects as well as had good test-retest reliability. This study demonstrated the potential of using digital spiral analysis for objective quantification of PD-specific and/or treatment-induced motor symptoms.

Decision Tree Classification Model In Water Supply Network

With the service life of water supply network (WSN) growth, the growing phenomenon of aging pipe network has become exceedingly serious. As urban water supply network is hidden underground asset, it is difficult for monitoring staff to make a direct classification towards the faults of pipe network by means of the modern detecting technology. In this paper, based on the basic property data (e.g. diameter, material, pressure, distance to pump, distance to tank, load, etc.) of water supply network, decision tree algorithm (C4.5) has been carried out to classify the specific situation of water supply pipeline. Part of the historical data was used to establish a decision tree classification model, and the remaining historical data was used to validate this established model. Adopting statistical methods were used to access the decision tree model including basic statistical method, Receiver Operating Characteristic (ROC) and Recall-Precision Curves (RPC). These methods has been successfully used to assess the accuracy of this established classification model of water pipe network. The purpose of classification model was to classify the specific condition of water pipe network. It is important to maintain the pipeline according to the classification results including asset unserviceable (AU), near perfect condition (NPC) and serious deterioration (SD). Finally, this research focused on pipe classification which plays a significant role in maintaining water supply networks in the future.

Risco de abandono de relacionamento

This paper presents a study carried out with customers with credit card of a large retailer to measure the risk of abandonment of a relationship, when this has already purchase history. Two activities are the most important in this study: the theoretical and methodological procedures. The first step was to the understanding of the problem, the importance of theme and the definition of search methods. The study brings a bibliographic survey comprising several authors and shows that the loyalty of customers is the basis that gives sustainability and profitability for organizations of various market segments, examines the satisfaction as the key to success for achievement and specially for the loyalty of customers. To perform this study were adjusted logistic-linear models and through the test Kolmogorov - Smirnov (KS) and the curve Receiver Operating Characteristic (ROC) selected the best model. Had been used cadastral and transactional data of 100,000 customers of credit card issuer, the software used was SPSS which is a modern system of data manipulation, statistical analysis and presentation graphics. In research, we identify the risk of each customer leave the product through a score.

Estudo de caso-controle para desenvolvimento e validação de um questionário de avaliação de abuso sexual em crianças

Objetivos: Desenvolver e validar instrumento que auxilie o pediatra a determinar a probabilidade de ocorrência do abuso sexual em crianças. Métodos: Estudo de caso-controle com 201 crianças que consultaram em ambulatórios de pediatria e locais de referência para vítimas de abuso sexual, entre março e novembro de 2004: grupo caso (com suspeita ou revelação de abuso sexual) e grupo controle (sem suspeita de abuso sexual). Aplicou-se, junto aos responsáveis, um questionário com 18 itens e cinco opções de respostas segundo a escala Likert, abordando comportamento, sintomas físicos e emocionais apresentados pelas crianças. Excluíram-se nove crianças sem controle esfincteriano e um item respondido por poucas pessoas. A validade e consistência interna dos itens foram avaliadas com obtenção de coeficientes de correlação (Pearson, Spearman e Goodman-Kruskal), coeficiente α de Cronbach e cálculo da área da curva ROC. Calculou-se, após, a razão de verossimilhança (RV) e os valores preditivo positivos (VPP) para os cinco itens do questionário que apresentaram os melhores desempenhos. Resultados: Obteve-se um questionário composto pelos cinco itens que melhor discriminaram crianças com e sem abuso sexual em dois contextos. Cada criança recebeu um escore resultante da soma das respostas com pesos de 0 a 4 (amplitude de 0 a 20), o qual, através do teorema de Bayes (RV), indicou sua probabilidade pós-teste (VPP) de abuso sexual. Conclusões: O instrumento proposto é útil por ser de fácil aplicação, auxiliando o pediatra na identificação de crianças vítimas de abuso sexual. Ele fornecerá, conforme o escore obtido, a probabilidade (VPP) de abuso sexual, orientando na conduta de cuidado à criança.

The influence of emotional contagion on products evaluation

Emotional Contagion is the mechanism that includes mimicking and the automatic synchronization of facial expressions, vocalizations, postures, and movements with another person and, consequently, convergence of emotions between the sender and receiver. Researches of this mechanism conducted usually in the fields of Psychology and Marketing tends to investigate face-to-face interactions. However, the question remains to what extent, if any, emotional contagion may occur with facial expressions in photos, since many purchase situations are brought on by catalogues or websites. This thesis has the goal to verify this gap and, in addition, verify whether emotional contagion is more common in females than in males as stated in previous studies. Emotions have been studied because it is intuitively apparent that emotions affect the dynamics of the interaction between a salesperson and customers (Verbeke, 1997); in other words, emotions may significantly affect consumer behavior. Therefore, this thesis also verified whether the facial expressions that transmit emotions could be associated to product evaluations. To investigate these questions, an experiment was done with 171 participants, which were exposed to either smiling (positive emotion) or neutral advertising. The differences between the individual advertisements were limited to the facial expressions of figures in the advertisements (either smiling or neutral/without smiling). One specialist and two students analyzed videotaped records of the participants’ responses, and found that participants who saw the positive stimulus mimicked the picture (smiling back) confirming the Emotional Contagion in Photos (the first hypothesis). The second hypothesis was to analyze if there is difference based in gender. The results demonstrated that there is not a significant difference between genders; female and male equally suffer Emotional Contagion. The third hypothesis was related to whether the positive emotions vs. neutral emotions acquired from the positive facial expression in the photo are associated to a positive evaluation of the product also displayed in the photo. Evidences show that the ad with a positive expression could change more positively the attitude, the sympathy, the reliability, and the intention of purpose of the participant compared to those who were exposed to the neutral condition. Therefore, the analysis concludes that the facial expressions displayed in photos produce emotional contagion and may interfere on the evaluation product. A discussion of the theoretical and practical implications and limitations for these findings are presented.

Polineuropatia do diabetes mellitus : caracterização clínica e padronização de testes autonômicos e somáticos

A neuropatia diabética é a complicação mais freqüente do Diabetes Mellitus. Sua natureza ubíqüa, atingindo praticamente todo o organismo, a multiplicidade de técnicas de diagnóstico descritas tendem a dificultar o seu estudo. No presente trabalho, nos detivemos no diagnóstico de neuropatia autonômica e da polineuropatia sensitiva somática. No que concerne a neuropatia autonômica buscou-se: 1) Padronizar em indivíduos normais os testes para o diagnóstico de neuropatia autonômica cardiovascular utilizando um método de registro eletrônico das respostas autonômicas desenvolvida em nosso laboratório e avaliar a resposta aos mesmos testes em um grupo de pacientes diabéticos. Foram estudados 111 indivíduos hígidos e 143 portadores de Diabetes Mellitus dos quais foram avaliadas as respostas da freqüência cardíaca à respiração profunda, à posição supina e à manobra de Valsalva, e a resposta da pressão arterial à posição supina e ao handgrip sustentado. Foram observadas: forte correlação positiva entre os resultados obtidos com o método computadorizado e o método tradicional; as respostas da freqüência cardíaca e da pressão arterial de homens e mulheres não diferiram; houve correlação entre a idade dos indivíduos e a resposta da freqüência cardíaca ao assumir a posição supina (r= - 0.47, p< 0.001) e à respiração profunda (r= -0.43; p< 0.001). Respostas anormais da pressão arterial à posição supina foram usualmente observadas somente em diabéticos com neuropatia autonômica definida e grave. 2) Utilizando um delineamento transversal buscou-se identificar a relação entre a presença de sintomas usualmente relacionados a disfunção do sistema autonômico bem como outras complicações crônicas do Diabetes Mellitus com três graus objetivamente definidos de disfunção autonômica (NA). Os sintomas foram avaliados através de um questionário aplicado a 132 diabéticos (38 portadores de Diabetes Mellitus Insulino Dependente e 94 Não insulino Dependente), 65 sem e 67 com Neuropatia Autonômica. A neuropatia autonômica foi classificada conforme os 5 testes cardiovasculares autonômicos descritos no item 1: 1) neuropatia Incipiente: 1 teste anormal (n= 27); 2) neuropatia definida: 2 ou 3 testes anormais(n=26); neuropatia grave- 4 a 5 testes anormais (n=14). Foi observada uma significativa associação entre o grau de envolvimento autonômico e a presença de sintomas. A presença de 2 ou mais dentre 7 sintomas autonômicos teve sensibilidade de 93% e especificidade de 89% para o diagnóstico de neuropatia autonômica grave. Na avaliação da polineuropatia sensitiva somática, buscou-se: 1) Avaliar o desempenho de três métodos (número de erros quando o monofilamento de Semmes-Weinsten 5.07 foi aplicado em 54 sítios plantares de ambos os pés, limiar de sensibilidade vibratória na região plantar do primeiro dedo do pé e presença de sintomas de neuropatia periférica usando o escore de sintomas desenvolvido pela Universidade de Michigan) para o diagnóstico e estadiamento da polineuropatia diabética (PND). Os resultados foram comparados com a condução nervosa (padrão-ouro) em 6 nervos dos membros inferiores. Para tanto foram estudados em 26 indivíduos normais e 30 diabéticos (20 Não Insulino Dependente e 10 Insulino Dependente). Conforme o número de nervos com condução anormal os pacientes foram classificados em 4 grupos: a) sem PND: quando a condução nervosa estava normal em pelo menos 5 nervos; b) PND Grau 1: quando havia distúrbio da condução em 2 a 3 nervos, c) PND Grau 2: com 4 a 5 nervos afetados, e d) PND Grau 3: quando os 6 nervos estudados mostravam anormalidades. O desempenho dos métodos para o diagnóstico destes graus de PND foi estudado através de curvas ROC (Receiver Operator Characteristics). Os três métodos se mostraram igualmente adequados para o diagnóstico de PND grau 3. O monofilamento teve um alto grau de sensibilidade e especificidade também para o diagnóstico de PND grau 2 sendo estatisticamente melhor do que os outros métodos. A variabilidade do teste do monofilamento foi menor do que a da determinação do Limiar de Sensibilidade Vibratória. 3) Em uma amostra de pacientes com Diabetes Mellitus buscou-se caracterizar os aspectos clínicos da neuropatia sensitiva somática diagnosticada conforme a resposta ao monofilamento de Semmes-Weinstein. Cento e quatorze pacientes diabéticos (46 Insulino Dependente, 68 Não Insulino Dependente) foram avaliados para a presença de polineuropatia periférica com o monofilamento de Semmes-Weinsten 5.07. Conforme o número de erros os pacientes foram classificados em 3 grupos de neuropatia somática: grupo 1: até 2 erros; grupo 2: de 2,5 a 5 erros; e grupo 3: acima de 5,5 erros. A proporção de pacientes em cada grupo foi 37,71% no grupo 1,17,54% no grupo 2 e 44,73% no grupo 3. Houve correlação entre o número de sintomas e o número de erros na estesiometria (r= 0,48 p<0,0001). No grupo classificado como polineuropatia diabética grau 3, quando comparado com o 1 e 2, houve maior prevalência neuropatia autonômica, hipertensão arterial sistêmica, nefropatia, retinopatia, ulcerações e amputações, bem como, maior número de sintomas de neuropatia. Os estudos consolidaram técnicas de diagnóstico de neuropatia diabética somática e autonômica para o uso em estudos epidemiológicos, terapêuticos e seguimento clínico dos pacientes diabéticos.

Dramaturgia do aqui e agora: presença, recepção e sentido no corpo do ator

The actor is an actor during all the phases of creation and development of his character. (S) He goes beyond the moment of interpreting. In this sense, in her (his) daily life, the actor may use her (his) potential to extract from reality the necessary elements for the work of creation. This is a theoretical research which focus on the concept of presence in the actor s work, stretching the concept beyond the scene, encompassing different components such as the body, the word, the silence, the technique and the acting as the actor s stance in regards to his own reality. The objective of such stance is to integrate him (her) self in the environment, balancing his (hers) inner life with the outside life flow. To reach this objective, the research drew theoretical resources from the concept of presence in the actor s work according to BROOK, BARBA, GROTOWSKI and MNOUCHKINE and the studies on reception theory in ISER, 1996; GUMBRECHT, 2010. Thus, the dialogue between reader and actor high lights both as receivers in this work. A practical description of a street theater Kamchàtka show, featured by the Kamchàtka Company is used as an example of the research on the presence. The elements localized in this show are: play, listening, word, silence, meaning, relationship with here and now and the effects of the said presence

Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Acurácia dos índices antropométricos de obesidade central na determinação de síndrome metabólica e fatores de risco cardiovascular em mulheres com síndrome dos ovários policísticos

A síndrome dos ovários policísticos (SOP) é a desordem endócrina mais comum em mulheres com idade reprodutiva. Seu diagnóstico é firmado através do consenso de Rotterdam na presença de dois dos seguintes critérios: anovulação crônica, sinais clínicos e/ou bioquímicos de hiperandrogenismo e presença de micropolicistos nos ovários. Na SOP, além das características específicas da síndrome é comum a presença de marcadores de risco cardiovascular aumentado como dislipidemia, hipertensão arterial, resistência à insulina e obesidade central Objetivos: Analisar a acurácia diagnóstica da circunferência da cintura (CC), relação cintura-estatura (RCEst), razão cintura-quadril (RCQ) e índice de conicidade (Índice C) para detecção de fatores de risco cardiovascular (FRCV) e síndrome metabólica (SM) em mulheres com síndrome dos ovários policísticos (SOP). Metodologia: Foi realizado estudo transversal envolvendo 108 mulheres na faixa etária de 20-34 anos, com diagnóstico de SOP de acordo com o consenso de Rotterdam. Foram considerados parâmetros clínicos, antropométricos e bioquímicos de avaliação do risco cardiovascular. A análise dos dados foi desenvolvida em duas etapas, conforme descrito a seguir. Fase 1: análise da acurácia dos pontos de corte previamente determinados na literatura nacional para CC, RCEst, RCQ e Índice C, para predição de FRCV; Fase 2: determinação de pontos de corte dos índices antropométricos supracitados, específicos para mulheres com SOP, para discriminação de SM, através da análise da curva ROC (Receiver Operating Characteristic). Resultados: Com base nos achados da fase 1 do estudo, a RCEst foi o marcador que apresentou correlações positivas significativas com o xi maior número de FRCV (pressão arterial, triglicerídeos e glicemia após teste oral de tolerância à glicose), além de correlação negativa com HDL-colesterol. Os demais marcadores antropométricos se correlacionaram positivamente com pressão arterial, enquanto CC e RCQ apresentaram correlação positiva também com triglicerídeos. Todos os indicadores antropométricos apresentaram taxas de sensibilidade superiores a 60%, com destaque para a RCEst que apresentou sensibilidade superior a 70%. Na fase 2 da pesquisa observamos que a CC, RCEst e RCQ apresentaram desempenho semelhante na predição de SM, sendo superiores ao Índice C. Os valores de ponto de corte dos índices antropométricos para discriminar SM foram: CC = 95 cm; RCEst = 0,59; RCQ = 0,88; e Índice C = 1,25. Utilizando esses pontos de corte as taxas de sensibilidade e especificidade da CC e RCEst foram superiores às observadas para RCQ e Índice C. Conclusões: Nossos dados enfatizam a importância da avaliação antropométrica no rastreamento do risco cardiovascular em mulheres com SOP, destacando-se a relevância da RCEst na predição de FRCV clássicos e a necessidade de considerar pontos de corte específicos para mulheres com SOP para discriminação de SM