The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution

Solvent effects on the one- and two-photon absorption (IPA and 2PA) of disperse orange 3 (DO3) in dimethyl sulfoxide (DMSO) are studied using a discrete polarizable embedding (PE) response theory. The scheme comprises a quantum region containing the chromophore and an atomically granulated classical region for the solvent accounting for full interactions within and between the two regions. Either classical molecular dynamics (MD) or hybrid Car-Parrinello (CP) quantum/classical (QM/MM) molecular dynamics simulations are employed to describe the solvation of DO3 in DMSO, allowing for an analysis of the effect of the intermolecular short-range repulsion, long-range attraction, and electrostatic interactions on the conformational changes of the chromophore and also the effect of the solute-solvent polarization. PE linear response calculations are performed to verify the character, solvatochromic shift, and overlap of the two lowest energy transitions responsible for the linear absorption spectrum of DO3 in DMSO in the visible spectral region. Results of the PE linear and quadratic response calculations, performed using uncorrelated solute-solvent configurations sampled from either the classical or hybrid CP QM/MM MD simulations, are used to estimate the width of the line shape function of the two electronic lowest energy excited states, which allow a prediction of the 2PA cross-sections without the use of empirical parameters. Appropriate exchange-correlation functionals have been employed in order to describe the charge-transfer process following the electronic transitions of the chromophore in solution.

Short communication: Principal components and factor analytic models for test-day milk yield in Brazilian Holstein cattle

A total of 46,089 individual monthly test-day (TD) milk yields (10 test-days), from 7,331 complete first lactations of Holstein cattle were analyzed. A standard multivariate analysis (MV), reduced rank analyses fitting the first 2, 3, and 4 genetic principal components (PC2, PC3, PC4), and analyses that fitted a factor analytic structure considering 2, 3, and 4 factors (FAS2, FAS3, FAS4), were carried out. The models included the random animal genetic effect and fixed effects of the contemporary groups (herd-year-month of test-day), age of cow (linear and quadratic effects), and days in milk (linear effect). The residual covariance matrix was assumed to have full rank. Moreover, 2 random regression models were applied. Variance components were estimated by restricted maximum likelihood method. The heritability estimates ranged from 0.11 to 0.24. The genetic correlation estimates between TD obtained with the PC2 model were higher than those obtained with the MV model, especially on adjacent test-days at the end of lactation close to unity. The results indicate that for the data considered in this study, only 2 principal components are required to summarize the bulk of genetic variation among the 10 traits.

Bayesian analysis of random regression models using B-splines to model test-day milk yield of Holstein cattle in Brazil

The objective of this paper is to model variations in test-day milk yields of first lactations of Holstein cows by RR using B-spline functions and Bayesian inference in order to fit adequate and parsimonious models for the estimation of genetic parameters. They used 152,145 test day milk yield records from 7317 first lactations of Holstein cows. The model established in this study was additive, permanent environmental and residual random effects. In addition, contemporary group and linear and quadratic effects of the age of cow at calving were included as fixed effects. Authors modeled the average lactation curve of the population with a fourth-order orthogonal Legendre polynomial. They concluded that a cubic B-spline with seven random regression coefficients for both the additive genetic and permanent environment effects was to be the best according to residual mean square and residual variance estimates. Moreover they urged a lower order model (quadratic B-spline with seven random regression coefficients for both random effects) could be adopted because it yielded practically the same genetic parameter estimates with parsimony. (C) 2012 Elsevier B.V. All rights reserved.

Structure-function Relationships Using the Cirrus Spectral Domain Optical Coherence Tomograph and Standard Automated Perimetry

Purpose: To evaluate the relationship between glaucomatous structural damage assessed by the Cirrus Spectral Domain OCT (SDOCT) and functional loss as measured by standard automated perimetry (SAP). Methods: Four hundred twenty-two eyes (78 healthy, 210 suspects, 134 glaucomatous) of 250 patients were recruited from the longitudinal Diagnostic Innovations in Glaucoma Study and from the African Descent and Glaucoma Evaluation Study. All eyes underwent testing with the Cirrus SDOCT and SAP within a 6-month period. The relationship between parapapillary retinal nerve fiber layer thickness (RNFL) sectors and corresponding topographic SAP locations was evaluated using locally weighted scatterplot smoothing and regression analysis. SAP sensitivity values were evaluated using both linear as well as logarithmic scales. We also tested the fit of a model (Hood) for structure-function relationship in glaucoma. Results: Structure was significantly related to function for all but the nasal thickness sector. The relationship was strongest for superotemporal RNFL thickness and inferonasal sensitivity (R(2) = 0.314, P < 0.001). The Hood model fitted the data relatively well with 88% of the eyes inside the 95% confidence interval predicted by the model. Conclusions: RNFL thinning measured by the Cirrus SDOCT was associated with correspondent visual field loss in glaucoma.

Auditory complaints and audiologic assessment in children with surgically repaired cleft lip and palate

Introduction: At the initial consultation, the speech-language pathologist and audiologist may consider possible diagnostic hypotheses based on the child's history and the parents' complaint. Aim: To investigate the association of hearing complaints with the findings obtained in the conventional audiologic assessment in children with cleft lip and palate. Retrospective study. Methods: We analyzed medical charts of 1000 patients with cleft lip and palate who underwent surgical repair between 1988 and 1995 at a mean age of 6 years 8 months. We excluded charts with records of inconsistent audiological responses and charts with missing data for any of the audiologic evaluations considered. Thus, the sample consisted of 393 records. Results: Two hundred thirty-nine patients presented hearing loss in one or both ears, but only 3.8% reported hearing complaints. The most frequent were otorrhea followed by otalgia. There was no statistical significance between the complaint and gender (p = 0.26) nor between the complaint and hearing loss (p = 0.83). Conclusion: This study showed no association between the hearing complaint and the conventional audiologic assessment

Intraoral distalizer effects with conventional and skeletal Anchorage: a meta-analysis

Introduction: The aims of this meta-analysis were to quantify and to compare the amounts of distalization and anchorage loss of conventional and skeletal anchorage methods in the correction of Class II malocclusion with intraoral distalizers. Methods: The literature was searched through 5 electronic databases, and inclusion criteria were applied. Articles that presented pretreatment and posttreatment cephalometric values were preferred. Quality assessments of the studies were performed. The averages and standard deviations of molar and premolar effects were extracted from the studies to perform a meta-analysis. Results: After applying the inclusion and exclusion criteria, 40 studies were included in the systematic review. After the quality analysis, 2 articles were classified as high quality, 27 as medium quality, and 11 as low quality. For the meta-analysis, 6 studies were included, and they showed average molar distalization amounts of 3.34 mm with conventional anchorage and 5.10 mm with skeletal anchorage. The meta-analysis of premolar movement showed estimates of combined effects of 2.30 mm (mesialization) in studies with conventional anchorage and 4.01 mm (distalization) in studies with skeletal anchorage. Conclusions: There was scientific evidence that both anchorage systems are effective for distalization; however, with skeletal anchorage, there was no anchorage loss when direct anchorage was used.

Migrant labor and wear-out in manual sugarcane harvesting in São Paulo, Brazil

The scope of this paper is to describe the work of manual sugarcane harvesters, assessing the nutritional behavior and body composition between the beginning and the end of the harvest. A descriptive longitudinal study was made of harvesters in Piracicaba, São Paulo, Brazil, who answered a socio-demographic questionnaire and authorized measurement of Body Mass Index, Body Fat Percentage and Arm Muscle Circumference at three stages. Creatine kinase on the skeletal isoform, C-reactive protein and plasma urea were measured at the end of the harvest. Thirty male migrant harvesters with ages ranging from 18 to 44 from the Northeast (Ceará) were assessed over a nine-month period. The workers suffered significant body fat and weight loss in the first half of the harvest. Eighteen workers had abnormal levels of creatine kinase and four - out of 24 who had donated blood - had altered urea levels. Sugarcane harvesting work causes weight and body fat loss and gains in the lean body mass index, which suffers wear-out when working on consecutive harvests. It can also cause changes in biochemical markers of chronic systemic inflammation. Further studies will make it possible to comprehend the relationships between stress, wear-out, labor longevity and health in sugarcane harvesting.