A bartlett-type adjustment for the likelihood ratio statistic with an ordered alternative

For testing the equality of normal variances with an increasing alternative, under the null hypothesis the likelihood ratio test statistic is asymptotically distributed as a mixture of chi-squared distributions. In this paper a Bartlett-type adjustment is proposed to improve the approximation of the null distribution of the likelihood ratio test statistic with an ordered alternative.     

A unifying local-semilocal convergence analysis and applications for two-point Newton-like methods in Banach space

We provide a local as well as a semilocal convergence analysis for two-point Newton-like methods in a Banach space setting under very general Lipschitz type conditions. Our equation contains a Fréchet differentiable operator F and another operator G whose differentiability is not assumed. Using more precise majorizing sequences than before we provide sufficient convergence conditions for Newton-like methods to a locally unique solution of equation F(x)+G(x)=0. In the semilocal case we show under weaker conditions that our error estimates on the distances involved are finer and the information on the location of the solution at least as precise as in earlier results. In the local case a larger radius of convergence is obtained. Several numerical examples are provided to show that our results compare favorably with earlier ones. As a special case we show that the famous Newton-Kantorovich hypothesis is weakened under the same hypotheses as the ones contained in the Newton-Kantorovich theorem.     

Time saving fluid dynamic predictions in a wetting-drying process: A hypothesis for vertisols

This paper is aimed at investigating the effect of the initial water content in a vertisol sample on the whole wetting-drying process leading the system to a change in volume. In order to do this, an experimental setup was realized and employed with very thin soil layers wetted from below (“per ascensum”). The results show that the effect of the initial water content on the swelling-shrinkage process is to shift the corresponding curve e-ϑ towards bigger-smaller values of the humidity but does not seem to affect the dynamics of the process. The text was submitted by the authors in English.     

Norms and perfect graphs

The weak Berge hypothesis states that a graph is perfect if and only if its complement is perfect. Previous proofs of this hypothesis have used combinatorial or polyhedral methods.In this paper, the concept of norms related to graphs is used to provide an alternative proof for the weak Berge hypothesis.This is a written account of an invited lecture delivered by the second author on occasion of the 12. Symposium on Operations Research, Passau, 9.–11. 9. 1987.     

The Pharmacophore Hypothesis of Novel Inhibitors for Aurora A Kinase

A three-dimensional pharmacophore model was developed from a series of inhibitors of Aurora A kinase to discover new potent anti-cancer agents using the HypoGen module in the Catalyst software. The pharmacophore model was developed based on the structure of 20 currently available inhibitors, which were carefully selected from the literature. The best hypothesis （Hypo 1） was defined by four features： one hydrogen-bond donor and three hy- drophobic points, with the best correlation coefficient of 0.909, the lowest rms deviation of 1.563, and the highest cost difference of 99.075. The Hypo 1 was then validated by a test set consisting of 24 compounds and by a cross-validation of 95% confidence level through randomizing the data using the CatScramble program, which suggested that a predictive pharmacophore model had been successfully obtained.     

Some Comments on the Matter Wave-light Wave Hypothesis

From the de Broglie matter wave hypothesis and Planck’s energy quantization law, and assuming conservation of energy in the absorption of a photon and its consequent conversion to kinetic energy of motion by a material particle initially at rest, one can deduce a simple mathematical relationship between the wavelength λ (or frequency ν), of the photon absorbed by the particle at rest, and the resulting de Broglie matter wave length, λ_D, of the particle with kinetic energy of motion of mv²/2. The relationship so deduced, λ_D∝√λ, suggests that visible wavelengths of light, from about 4000 ?, in the violet, to beyond about 7000 ?, in the red, on absorption by an electron at rest, lead to material electron wavelengths, λ_D, of the order of the size of the electron transfer proteins seen in the photosynthetic reaction centers of photosynthesizing organisms, at about a size of 50–100 ?. In addition to understanding the mechanism of photosynthesis as a material wave mediated phenomenon, further areas of importance of the relations pointed out in this paper are in the design of experiments to gain a deeper understanding of the basic tenets of wave mechanics, and in the use of tunable lasers to probe various properties of material waves, and to precisely control their properties for applications including lithography.     

Thermodynamics of formation of nitrogen bases and d-ribose from mineral substances in light of the problem of origination of simplest elements of living matter

The paper represents a further development of our hydrate hypothesis of simplest living matter origination (SLMO) from inorganic and simplest organic mineral substances. It is supposed that the sources of SLMO are simplest aliphatic hydrocarbons, niters, and phosphates. Thermodynamic calculations demonstrating a principal possibility for simultaneous syntheses of different nitrogen bases, d-ribose, and desoxy-d-ribose from these source substances are presented. The most probable principal mechanism of SLMO and the principal conditions necessary for realization of the proposed chemism of SLMO in the framework of the proposed mechanism are considered. A principal means for testing the hypothesis is proposed.     

Conformational analysis of [Met5]-enkephalin: Solvation and ionization considerations

[Met5]-Enkephalin has the sequence Tyr-Gly-Gly-Phe-Met. Only the extended conformation of the peptide has been observed by X-ray crystallography. Nuclear magnetic resonance spectroscopy supports the presence of a turn at Gly 3 and Phe 4 in dimethyl sulfoxide. In this study, the peptide conformational states and thermodynamic properties are understood in terms of ionization state and solvent environment. In the calculation, final conformations obtained from multiple independent Monte Carlo simulated annealing conformational searches are starting points for molecular dynamics simulations. In an aqueous environment given by the use of solvation free energy and the zwitterionic state, dominant structural motifs computed are G-P Type II bend, G-G Type II bend, and G-G Type I bend motifs, in order of increasing free energy. In the calculation of the peptide with neutral N- and C-termini and solvation free energy, the extended conformer dominates (by at least a factor of 2.5), and the conformation of another low free energy conformer superimposes well on the pharmacophoric groups of morphine. Neutralization of charge and solvation induce and stabilize the extended conformation, respectively. A mechanism of inter-conversion between the extended conformer and three bent conformers is supported by /-scatter plots, and by the conformer relative free energies. An estimate of the entropy change of receptor unbinding is 8.3 cal K-1 mol-1, which gives rise to a -2.5 kcal/mol entropy contribution to the free energy of unbinding at 25 °C. The conformational analysis methodology described here should be useful in studies on short peptides and flexible protein surface loops that have important biological implications.     

Construction of the Pharmacophore Model of Glycogen Synthase Kinase-3 Inhibitors

A three dimensional pharmacophore model has been generated for glycogen synthase kinase-3 （GSK-3） inhibitots. A dataset consisting of 89 compounds was selected on the basis of the information content of the structures and activity data as required by the CATALYST system. The optimum model with four features （one hydrogen-bond acceptor unit, one ring aromatic unit, and two hydrophobic aromatic units） was selected with a good correlation coefficient （0.95）. This model is able to predict the activity of other known GSK-3 inhibitors not included in the model generation, and can be further used to identify structurally diverse compounds with desired biological activity by virtual screening.     

Kinetics of oxidation of ethyldigol by vanadium(V) in aqueous acidic medium

The kinetics of oxidation of ethyldigol by vanadium(V) in aqueous acidic medium has been carried out. The reaction is first order with respect to vanadium(V) and the substrate and is acid catalysed.Hammett acidity function (H ₀) andBunnett hypothesis have been applied. The formation of free radicals during the course of the reaction has been indicated. A probable reaction mechanism is proposed.

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Die Kinetik der Oxidation von Ethyldigol mit Vanadium(V) in wäßrigem saurem Medium

Zusammenfassung Es wurde die Kinetik der Oxidation von Ethyldigol mittels Vanadium(V) in wäßriger saurer Lösung untersucht. Die Reaktion ist erster Ordnung bezüglich Vanadium(V) und Substrat und ist säurekatalysiert. Es wurden dieHammett-Aciditätsfunktion (H ₀) und dieBunnett-Hypothese angewandt. Die Bildung von freien Radikalen während der Reaktion konnte bestätigt werden. Es wird ein Reaktionsmechanismus vorgeschlagen.