Role of Vertex Index in Substructure Identification and Activity Prediction: A Study on Antitubercular Activity of a Series of Acid Alkyl Ester Derivatives

Tuberculosis (TB) is a life threatening disease caused due to infection from Mycobacterium tuberculosis (Mtb). That most of the TB strains have become resistant to various existing drugs, development of effective novel drug candidates to combat this disease is a need of the day. In spite of intensive research world-wide, the success rate of discovering a new anti-TB drug is very poor. Therefore, novel drug discovery methods have to be tried. We have used a rule based computational method that utilizes a vertex index, named `distance exponent index (D-x)' (taken x = -4 here) for predicting anti-TB activity of a series of acid alkyl ester derivatives. The method is meant to identify activity related substructures from a series a compounds and predict activity of a compound on that basis. The high degree of successful prediction in the present study suggests that the said method may be useful in discovering effective anti-TB compound. It is also apparent that substructural approaches may be leveraged for wide purposes in computer-aided drug design.

Evaluation of the Index-Flood Approach Related Regional Frequency Analysis Procedures

Index-flood related regional frequency analysis (RFA) procedures are in use by hydrologists to estimate design quantiles of hydrological extreme events at data sparse/ungauged locations in river basins. There is a dearth of attempts to establish which among those procedures is better for RFA in the L-moment framework. This paper evaluates the performance of the conventional index flood (CIF), the logarithmic index flood (LIF), and two variants of the population index flood (PIF) procedures in estimating flood quantiles for ungauged locations by Monte Carlo simulation experiments and a case study on watersheds in Indiana in the U.S. To evaluate the PIF procedure, L-moment formulations are developed for implementing the procedure in situations where the regional frequency distribution (RFD) is the generalized logistic (GLO), generalized Pareto (GPA), generalized normal (GNO) or Pearson type III (PE3), as those formulations are unavailable. Results indicate that one of the variants of the PIF procedure, which utilizes the regional information on the first two L-moments is more effective than the CIF and LIF procedures. The improvement in quantile estimation using the variant of PIF procedure as compared with the CIF procedure is significant when the RFD is a generalized extreme value, GLO, GNO, or PE3, and marginal when it is GPA. (C) 2015 American Society of Civil Engineers.

Solution processible Cu2SnS3 thin films for cost effective photovoltaics: Characterization

Thin films of Cu2SnS3 (CTS) were deposited by the facile solution processed sol-gel route followed by a low-temperature annealing. The Cu-Sn-thiourea complex formation was analysed using Fourier Transform Infrared spectrophotometer (FTIR). The various phase transformations and the deposition temperature range for the initial precursor solution was determined using Thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC). X-Ray Diffraction (XRD) studies revealed the tetragonal phase formation of the CTS annealed films. Raman spectroscopy studies further confirmed the tetragonal phase formation and the absence of any deterioratory secondary phases. The morphological investigations and compositional analysis of the films were determined using Scanning Electron Microscopy (SEM) and Energy Dispersive Spectroscopy (EDS) respectively. Atomic Force Microscopy (AFM) was used to estimate the surface roughness of 1.3 nm. The absorption coefficient was found to be 10(4) cm(-1) and bandgap 1.3 eV which qualifies CTS to be a potential candidate for photovoltaic applications. The refractive index, extinction coefficient and relative permittivity of the film were measured by Spectroscopic ellipsometry. Hall effect measurements, indicated the p type nature of the films with a hole concentration of 2 x 10(18) cm(-3), electrical conductivity of 9 S/cm and a hole mobility of 29 cm(2)/V. The properties of CTS as deduced from the current study, present CTS as a potential absorber layer material for thin film solar cells. (C) 2015 Elsevier B.V. All rights reserved.

Construction of the refractive index profiles for few-mode planar optical waveguides

We present a nondestructive technique to predict the refractive index profiles of isotropic planar waveguides, on which a thin gold film is deposited to as the cladding. The negative dielectric constant of the metal results in significant differences of effective indices between TE and TM modes. The two polarized modes and a surface plasmon resonance (SPR) with abundant information of the surface index can be used to construct the refractive index profiles of single-mode and two-mode waveguides at a fixed wavelength. (c) 2005 Elsevier B.V. All rights reserved.

The tunable negative refractive index in granular composite

The effective refractive index of a kind of granular composite, which consists of granular metallic and magnetic inclusions with different radius embedded in a host medium, is theoretically investigated. Results show that for certain volume fractions of these two inclusions, the negative permittivity peak shifts to low frequency and the peak value increases with increasing radius ratio of the radius of magnetic granulae to that of metallic granulae. Simultaneously, peak value of permeability decreases with the radius ratio, and value peak shifts to high frequency with increasing volume fraction of magnetic inclusion. Therefore, the radius ratio can affect the effective refractive index considerably, and it is found that by adjusting the radius ratio, the refractive index may change between negative and positive values for certain volume fractions of the two inclusions. (c) 2005 Elsevier B.V. All rights reserved.

Single-negative negative index metamaterials with broad bandwidth - art. no. 683109

The theoretical method to design negative refractive index metamaterials by single negative permittivity metamaterials is presented. By designing the electric and magnetic response metamaterials separately, the complexity of the design work can be simplified a lot. For the magnetic response metamaterials, the metallic post structure is adopted. Varying the height of the post, the response wavelength can be adjusted linearly. For electric metamaterials, wire-mesh structure is adopted. The effective material parameters, including refractive index, impedance, permittivity and permeability are given. Such a structure has negative refractive index during a broad frequency band and easy to design.

EFFECTIVE-MASS THEORY FOR GAAS/GA1-XALXAS QUANTUM WIRES AND CORRUGATED SUPERLATTICES GROWN ON (311)-ORIENTED SUBSTRATES

The electronic structures of GaAs/Ga1-xAlxAs quantum wires (corrugated superlattices) grown on (311)-oriented substrates are studied in the framework of the effective-mass envelope-function method. The electron and hole subband structure and optical transition matrix elements are calculated. When x=1, the results are compared with experiments, and it is found that the direct transition becomes an indirect transition as the widths of well and barrier become smaller.

Coupling coefficients of gratings with graded refractive index waveguides

In this paper, the effective coupling coefficient k(eff) and the self-coupling coefficient zeta(1) are introduced to describe the characteristic of gratings in a resonant situation when the effects of radiation and other partial waves coupling are considered. The dependence of these two coupling coefficients on grating tooth shapes and depths and the dimensions of graded refractive index (GRIN) waveguides is numerically analysed. The results show that the gratings with linear GRIN waveguides have the largest \k(eff)\. The possibility of realizing a complex-coupled DFB laser, even a pure gain or loss coupled DFB laser, employing only a real refractive index coupled grating is also discussed.

Percent body fat more associated with perioperative risks after total joint arthroplasty than body mass index

Copyright © 2014 Elsevier Inc. All rights reserved.Understanding the impact of obesity on elective total joint arthroplasty (TJA) remains critical. Perioperative outcomes were reviewed in 316 patients undergoing primary TJA. Higher percent body fat (PBF) was associated with postoperative blood transfusion, increased hospital length of stay (LOS) >3 days, and discharge to an extended care facility while no significant differences existed for BMI. Additionally, PBF of 43.5 was associated with a 2.4× greater likelihood of blood transfusion, PBF of 36.5 with a 1.9× greater likelihood for LOS >3 days, and PBF of 36.0 with a 1.4× greater likelihood for discharge to an extended care facility. PBF may be a more effective measure than BMI to use in screening for perioperative risks and acute outcomes associated with obese total joint patients.

FUELGEN: effective evolutionary design of refuellings for pressurized water reactors

The paper describes the design of an efficient and robust genetic algorithm for the nuclear fuel loading problem (i.e., refuellings: the in-core fuel management problem) - a complex combinatorial, multimodal optimisation., Evolutionary computation as performed by FUELGEN replaces heuristic search of the kind performed by the FUELCON expert system (CAI 12/4), to solve the same problem. In contrast to the traditional genetic algorithm which makes strong requirements on the representation used and its parameter setting in order to be efficient, the results of recent research results on new, robust genetic algorithms show that representations unsuitable for the traditional genetic algorithm can still be used to good effect with little parameter adjustment. The representation presented here is a simple symbolic one with no linkage attributes, making the genetic algorithm particularly easy to apply to fuel loading problems with differing core structures and assembly inventories. A nonlinear fitness function has been constructed to direct the search efficiently in the presence of the many local optima that result from the constraint on solutions.

Sclera as a Surrogate Marker for Determining AGE-Modifications in Bruch's Membrane Using a Raman Spectroscopy-Based Index of Aging

PURPOSE. Raman spectroscopy is an effective probe of advanced glycation end products (AGEs) in Bruch's membrane. However, because it is the outermost layer of the retina, this extracellular matrix is difficult to analyze in vivo with current technology. The sclera shares many compositional characteristics with Bruch's membrane, but it is much easier to access for in vivo Raman analysis. This study investigated whether sclera could act as a surrogate tissue for Raman-based investigation of pathogenic AGEs in Bruch's membrane.

METHODS. Human sclera and Bruch's membrane were dissected from postmortem eyes (n = 67) across a wide age range (33-92 years) and were probed by Raman spectroscopy. The biochemical composition, AGEs, and their age-related trends were determined from data reduction of the Raman spectra and compared for the two tissues.

RESULTS. Raman microscopy demonstrated that Bruch's membrane and sclera are composed of a similar range of biomolecules but with distinct relative quantities, such as in the heme/collagen and the elastin/collagen ratios. Both tissues accumulated AGEs, and these correlated with chronological age (R(2) = 0.824 and R(2) = 0.717 for sclera and Bruch's membrane, respectively). The sclera accumulated AGE adducts at a lower rate than Bruch's membrane, and the models of overall age-related changes exhibited a lower rate (one-fourth that of Bruch's membrane) but a significant increase with age (P <0.05).

CONCLUSIONS. The results suggest that the sclera is a viable surrogate marker for estimating AGE accumulation in Bruch's membrane and for reliably predicting chronological age. These findings also suggest that sclera could be a useful target tissue for future patient-based, Raman spectroscopy studies. (Invest Ophthalmol Vis Sci 2011;52:1593-1598) DOI:10.1167/iovs.10-6554

Trading the changes of stock market index composition: Evidence from European markets

This paper studies the changes in European stock market indexes composition from 1995 to 2015. It was found that there are mixed price effects producing abnormal returns around the effective replacement of added and deleted stocks. The price pressure hypothesis seems to hold for added stocks in some indexes but not for deleted stocks as there is not a clear inversion of behaviour after the replacement. Finally, the building and back testing of a trading strategy aiming to capture some of those abnormal returns shows it yields a Sharpe Ratio of 1.4 and generates an annualised alpha of 11%.

Market reactions to changes in the Nasdaq-100 Index membership

We examine stock market reactions around the Nasdaq-100 Index reconstitutions. We find a symmetric and transitory price response accompanied by a significant increase in trading volume on the effective date. Firms added to the Nasdaq-100 Index experience significant increases in institutional ownership, the number of market makers, and the number of shareholders. In contrast, firms removed from the index show significant decreases in the number of institutional shareholders. Additions to the Nasdaq-100 Index also show significant increases in four liquidity measures, whereas deletions demonstrate significant decreases in two liquidity measures. These changes in liquidity are related to the abnormal return on the announcement day. Taken together, the results suggest support for the price pressure, liquidity, and investor awareness hypotheses.

L’étendue effective de la pratique d’infirmières en pédiatrie : ses déterminants et son influence sur la satisfaction professionnelle

Le déploiement optimal de l’étendue de la pratique infirmière, qui traduit la mise en œuvre du rôle professionnel, est essentiel à l’accessibilité, à la continuité, à la qualité ainsi qu’à la sécurité des soins, dont ceux dispensés aux enfants et à leur famille. Or, il semble que les infirmières éprouvent certaines difficultés à déployer pleinement leur étendue de pratique, ce qui pourrait également compromettre la satisfaction professionnelle, un enjeu majeur pour la rétention du personnel dans les organisations de soins de santé. Le but de cette étude est de mesurer l’étendue effective de la pratique d’infirmières en pédiatrie, ses déterminants et son influence sur la satisfaction professionnelle. Le cadre de référence, un modèle original développé dans cette thèse, prend appui sur la théorie des caractéristiques de l’emploi (Hackman & Oldham, 1974), le modèle tension-autonomie (Karasek, 1985), la théorie du rôle (Biddle, 1979) et les travaux de D’Amour et al. (2012) portant sur l’étendue de la pratique infirmière. Afin d’atteindre le but de cette étude, le modèle développé met en relation les caractéristiques du travail et les caractéristiques individuelles d’influence potentielle sur le déploiement de l’étendue de la pratique infirmière. Il présuppose également un lien entre l’étendue de la pratique infirmière et la satisfaction professionnelle. Un devis corrélationnel descriptif a été retenu pour cette étude. Une enquête par questionnaire auprès d’infirmières de cinq secteurs d’activités d’un centre hospitalier pédiatrique universitaire du Québec a été réalisée (N=301). Les associations entre les variables ont été examinées en utilisant des analyses bivariées, multivariées et un modèle d’équations structurelles. Les analyses effectuées révèlent une bonne concordance du modèle développé (ratio x²/dl= 1,68; RMSEA = ,049; CFI = ,985). Au total, le modèle explique 32,5 % de la variance de l’étendue de la pratique infirmière et 11,3% de la variance de la satisfaction professionnelle. Les résultats font état d’un déploiement non-optimal de l’étendue de la pratique infirmière (3,21/6; É.T.= ,707). Les variables significativement associées au déploiement de l’étendue de la pratique infirmière sont: la latitude décisionnelle (β = ,319; p <0,01), la surcharge de rôle (β = ,201; p <0,05), l’ambiguïté de rôle (β = ,297; p <0,05), le besoin de croissance individuelle de l’infirmière (β = ,151; p <0,05) et le niveau de formation (β = ,128; p <0,05). Il est également démontré que l’étendue de la pratique infirmière est associée positivement à la satisfaction professionnelle (β = ,118; p <0,01). Une description plus détaillée des résultats de l’étendue de la pratique infirmière en fonction du niveau de formation et du poste occupé met en lumière que les infirmières bachelières ont une étendue de pratique significativement plus élevée (3,35; É.T =,746) que les infirmières collégiales (3,12; É.T =,669). L’occupation d’un poste de clinicienne est aussi associée à une plus grande étendue de pratique infirmière. Précisément, les infirmières qui occupent un poste d’infirmière obtiennent un score de 3,13/6 (É.T =,664) alors que le score des infirmières qui occupent un poste de clinicienne s’élève à 3,48/6 (É.T =,798). Cette étude innove en présentant un modèle de référence qui a le potentiel de générer des connaissances importantes en sciences infirmières en lien avec le déploiement optimal de l’étendue de pratique infirmière. Prenant appui sur ce modèle novateur, les résultats révèlent les caractéristiques du travail sur lesquelles il y a urgence d’agir afin d’accroître le déploiement de l’étendue de la pratique infirmière et par le fait même la satisfaction professionnelle.

Internal Displacement, the Guiding Principles on Internal Displacement, the Principles Normative Status, and the Need for their Effective Domestic Implementation in Colombia.

El artículo analiza el fenómeno del desplazamiento forzado alrededor del mundo, así como la génesis del mandato de las Naciones Unidas para luchar contra este problema. Examina las conclusiones clave del estudio de la ONU que encontró que las normas existentes del derecho internacional tienen varios vacíos y zonas grises relativos a las necesidades de los desplazados internos. También analiza los orígenes y el contenido de los principios guía del desplazamiento interno, así como el estatus normativo de los mismos. Así mismo, sugiere que, a pesar de no ser vinculante para los Estados, estos principios guía se convirtieron en la expresión más autorizada de los estándares mínimos aplicables a los desplazados internos como consecuencia de la práctica estatal, es decir, que la mayoría de estos principios se volverán costumbre internacional. El artículo también señala la necesidad de que haya una implementación efectiva en el derecho interno de estos principios guía; examina cómo las autoridades gubernamentales, la Corte Constitucional y la sociedad civil en Colombia, así como las entidades intergubernamentales, respondieron a la crisis del desplazamiento interno en el país. Observando el marco legal colombiano en desplazamiento interno, el artículo concluye que el Estado no ha tomado las medidas necesarias requeridas para prevenir futuros desplazamientos o para asegurar una protección y asistencia efectivas para resolver las necesidades de los desplazados internos.