Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. (C) 2007 Wiley Periodicals, Inc.

A study on mechanical behavior of functionally-graded carbon nanotube-reinforced nanocomposites

In this study, we are focusing on the investigation of the effects of gradient patterns on mechanical behavior of functionally-graded carbon nanotube-reinforced nanocomposites and considering typical beams made of such nanocomposites. Both analytic and finite element-based numerical models were developed. Analytic model was developed based on the first-order shear deformation and Timoshenko beam theories meanwhile finite element models were developed using Abaqus in conjunction with user-defined subroutines for defining the continuously gradient material properties for different gradient patterns. Position-dependent elastic modulus equations for four continuously graded patterns were studied. A nongraded pattern was used for benchmarking with the same geometry and total carbon nanotube (CNT) contents. For validation and verification, the results on both deflection and stress of these nanocomposite beams were analyzed, which clearly showed high influence from gradient patterns on these mechanical behaviors of such beams.

Microstructure modeling and prediction of the mechanical properties of advanced high strength steels

Dual phase (DP) steels were modeled using 2D and 3D representative volume elements (RVE). Both the 2D and 3D models were generated using the Monte-Carlo-Potts method to represent the realistic microstructural details. In the 2D model, a balance between computational efficiency and required accuracy in truly representing heterogeneous microstructure was achieved. In the 3D model, a stochastic template was used to generate a model with high spatial fidelity. The 2D model proved to be efficient for characterization of the mechanical properties of a DP steel where the effect of phase distribution, morphology and strain partitioning was studied. In contrast, the current 3D modeling technique was inefficient and impractical due to significant time cost. It is shown that the newly proposed 2D model generation technique is versatile and sufficiently accurate to capture mechanical properties of steels with heterogeneous microstructure.

Discrete Wirtinger-based inequality and its application

In this paper, we derive a new inequality, which encompasses the discrete Jensen inequality. The new inequality is applied to analyze stability of linear discrete systems with an interval time-varying delay and a less conservative stability condition is obtained. Two numerical examples are given to show the effectiveness of the obtained stability condition.

New tools for understanding the local asymptotic power of panel unit root tests

Abstract Motivated by the previously documented discrepancy between actual and predicted power, the present paper provides new tools for analyzing the local asymptotic power of panel unit root tests. These tools are appropriate in general when considering panel data with a dominant autoregressive root of the form ^ρi=1+^ciN-^κT-^τ, where i=1,...,N indexes the cross-sectional units, T is the number of time periods and ^ci is a random local-to-unity parameter. A limit theory for the sample moments of such panel data is developed and is shown to involve infinite-order series expansions in the moments of ^ci, in which existing theories can be seen as mere first-order approximations. The new theory is applied to study the asymptotic local power functions of some known test statistics for a unit root. These functions can be expressed in terms of the expansions in the moments of ^ci, and include existing local power functions as special cases. Monte Carlo evidence is provided to suggest that the new results go a long way toward bridging the gap between actual and predicted power.

Cross-sectional averages versus principal components

In spite of the increased use of factor-augmented regressions in recent years, little is known regarding the relative merits of the two main approaches to estimation and inference, namely, the cross-sectional average and principal component estimators. By providing a formal comparison of the approaches, the current paper fills this gap in the literature.

Nonparametric rank tests for non-stationary panels

We develop a set of nonparametric rank tests for non-stationary panels based on multivariate variance ratios which use untruncated kernels. As such, the tests do not require the choice of tuning parameters associated with bandwidth or lag length and also do not require choices with respect to numbers of common factors. The tests allow for unrestricted cross-sectional dependence and dynamic heterogeneity among the units of the panel, provided simply that a joint functional central limit theorem holds for the panel of differenced series. We provide a discussion of the relationships between our setting and the settings for which first- and second generation panel unit root tests are designed. In Monte Carlo simulations we illustrate the small-sample performance of our tests when they are used as panel unit root tests under the more restrictive DGPs for which panel unit root tests are typically designed, and for more general DGPs we also compare the small-sample performance of our nonparametric tests to parametric rank tests. Finally, we provide an empirical illustration by testing for income convergence among countries.

The effect of recursive detrending on panel unit root tests

This paper analyzes the properties of panel unit root tests based on recursively detrended data. The analysis is conducted while allowing for a (potentially) non-linear trend function, which represents a more general consideration than the current state of affairs with (at most) a linear trend. A new test statistic is proposed whose asymptotic behavior under the unit root null hypothesis, and the simplifying assumptions of a polynomial trend and iid errors are shown to be surprisingly simple. Indeed, the test statistic is not only asymptotically independent of the true trend polynomial, but also is in fact unique in that it is independent also of the degree of the fitted polynomial. However, this invariance property does not carry over to the local alternative, under which it is shown that local power is a decreasing function of the trend degree. But while power does decrease, the rate of shrinking of the local alternative is generally constant in the trend degree, which goes against the common belief that the rate of shrinking should be decreasing in the trend degree. The above results are based on simplifying assumptions. To compensate for this lack of generality, a second, robust, test statistic is proposed, whose validity does not require that the trend function is a polynomial or that the errors are iid.

The power of PANIC

The current paper considers the asymptotic local power of second-generation panel unit root tests that are robust to the presence of cross-section dependence in the form of common factors. As a basis for our analysis, we take the PANIC approach of Bai and Ng (2004, 2010), which is one of the single most popular and general second-generation approaches around.

New improved tests for cointegration with structural breaks

This article proposes Lagrange multiplier-based tests for the null hypothesis of no cointegration. The tests are general enough to allow for heteroskedastic and serially correlated errors, deterministic trends, and a structural break of unknown timing in both the intercept and slope. The limiting distributions of the test statistics are derived, and are found to be invariant not only with respect to the trend and structural break, but also with respect to the regressors. A small Monte Carlo study is also conducted to investigate the small-sample properties of the tests. The results reveal that the tests have small size distortions and good power relative to other tests. © 2007 The Authors Journal compilation 2007 Blackwell Publishing Ltd.

New simple tests for panel cointegration

In this paper, two new simple residual-based panel data tests are proposed for the null of no cointegration. The tests are simple because they do not require any correction for the temporal dependencies of the data. Yet they are able to accommodate individual specific short-run dynamics, individual specific intercept and trend terms, and individual specific slope parameters. The limiting distributions of the tests are derived and are shown to be free of nuisance parameters. The Monte Carlo results in this paper suggest that the asymptotic results are borne out well even in very small samples. Copyright © Taylor & Francis, Inc.

A Simpler and More Accurate AUTO-HDS Framework for Clustering and Visualization of Biological Data

In [1], the authors proposed a framework for automated clustering and visualization of biological data sets named AUTO-HDS. This letter is intended to complement that framework by showing that it is possible to get rid of a user-defined parameter in a way that the clustering stage can be implemented more accurately while having reduced computational complexity

Error Upper Bounds for a Computational Method for Nonlinear Boundary and Initial-Value Problems

This work develops a computational approach for boundary and initial-value problems by using operational matrices, in order to run an evolutive process in a Hilbert space. Besides, upper bounds for errors in the solutions and in their derivatives can be estimated providing accuracy measures.

A new analysis of the GJ581 extrasolar planetary system

We have done a new analysis of the available observations of the GJ581 exoplanetary system. Today this system is controversial due to choices that can be done in the orbital determination. The main ones are the occurrence of aliases and the additional bodies-the planets f and g-announced in Vogt et al. (Astrophys J 723:954-965, 2010). Any dynamical study of exoplanets requires the good knowledge of the orbital elements and the investigations involving the planet g are particularly interesting, since this body would lie in the habitable zone (HZ) of the star GJ581. This region, for this system, is very attractive of the dynamical point of view due to several resonances of two and three bodies present there. In this work, we investigate the conditions under which the planet g may exist. We stress the fact that the planet g is intimately related with the orbital elements of the planet d; more precisely, we conclude that it is not possible to disconnect its existence from the determination of the eccentricity of the planet d. Concerning the planet f, we have found one solution with period a parts per thousand 450 days, but we are judicious about any affirmation concerning this body because its signal is in the threshold of detection and the high period is in a spectral region where the occurrence of aliases is very common. Besides, we outline some dynamical features of the HZ with the dynamical map and point out the role played by some resonances laying there.

Architectures, stability and optimization for clock distribution networks

Synchronous telecommunication networks, distributed control systems and integrated circuits have its accuracy of operation dependent on the existence of a reliable time basis signal extracted from the line data stream and acquirable to each node. In this sense, the existence of a sub-network (inside the main network) dedicated to the distribution of the clock signals is crucially important. There are different solutions for the architecture of the time distribution sub-network and choosing one of them depends on cost, precision, reliability and operational security. In this work we expose: (i) the possible time distribution networks and their usual topologies and arrangements. (ii) How parameters of the network nodes can affect the reachability and stability of the synchronous state of a network. (iii) Optimizations methods for synchronous networks which can provide low cost architectures with operational precision, reliability and security. (C) 2011 Elsevier B. V. All rights reserved.