Quantum pharmacological studies on antimalarial drugs

Summary Linear models for the relation between electronic structure and antimalarial activity of chloroquine drugs have been investigated, based on CNDO/2 molecular orbital calculations. The results indicate that changes in electron density on the atoms N1, N2, C4, C9, and C10 have the strongest influence on the pharmacological activity, so that these atoms can be assumed to form the main active center of these drugs. Correlations improve, if substitution on the nucleus of chloroquine and side chain variations are treated separately. The models found seem to be a useful tool for designing new drugs within the chloroquine series.

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Quantenchemisch-pharmakologische Untersuchungen von Antimalaria-Wirkstoffen

Zusammenfassung Auf der Basis von CNDO/2-Rechnungen wurden lineare Modelle für die Relation zwischen Elektronenverteilung und der Antimalaria-Aktivität von Chlorochinen untersucht. Es zeigte sich, daß Veränderungen in den Elektronendichten der Atome N1, N2, C4, C9 und C10 den stärksten Einfluß auf die pharmakologische Wirkung haben. Es kann somit angenommen werden, daß diese Atome die hauptsächlich aktiven Zentren der Verbindung sind. Die Korrelation wird verbessert, wenn die Substitution am Chlorochin-Kern und Variationen der Seitenketten separat behandelt werden. Die aufgefundenen Modellvorstellungen sollten ein nützliches Werkzeug zur gezielten Synthese neuer Wirkstoffe innerhalb der Chlorochin-Reihe darstellen.

     

On the numerical radius of matrices and its application to iterative solution methods

Uses of the numerical radius in the analysis of basic iterative solution methods, of the SOR method for quasi-Hermitian positive definite matrices (not being consistently ordered) and of maximal eigenvalues of symmetric positive definite matrices using incomplete block-matrix factorizations are presented.     

Erbium doping of crystalline and amorphous silicon for optoelectronic applications

Summary In this work we demonstrate that efficient light emission at 1.54 μm can be achieved when Er ions are incorporated into crystalline Si or in heavily oxygen-doped amorphous and polycrystalline Si films (SIPOS). We have found that temperature quenching of photo- and electroluminescence, which is the major limitation towards the achievement of room temperature luminescence, can be strongly reduced by codoping these films with oxygen. This impurity is already present in as-prepared SIPOS and it is introduced by ion-implantation in crystalline Si. Er luminescence is obtained under both optical and electrical excitation and we demonstrate that excitation occurs through a carrier-mediated process. Electrical excitation is obtained by incorporating Er in properly designed device structures. It is found that this excitation can occur both through the recombination of hole-electron pairs and through impact excitation of the Er ions by hot electrons. These two mechanisms have different efficiencies and impact excitation is shown to prevail at room temperature. These data are presented and possible future developments are discussed. Paper presented at the III INSEL (Incontro Nazionale sul Silicio Emettitore di Luce), Torino, 12–13 October 1995.     

Determination of 4-aminopyridine in serum by solid-phase extraction and high-performance liquid chromatography.

An assay for the determination of 4-aminopyridine in serum has been developed using 3,4-diaminopyridine as internal standard and reversed-phase high-performance liquid chromatography with detection at 244 nm. A mobile phase of acetonitrile-methanol-ethanol-1% ammonium carbonate (75:10:10:5) provided excellent separation of both compounds. Samples were extracted on solid-phase columns. The linearity, precision, recovery and the limit of detection were all sufficient for the routine use of this assay in clinical studies of patients treated with 4-aminopyridine.     

Growth of aerobic bacteria on alkali- solubilized lignite

Applied Biochemistry and Biotechnology -     

Models for the biological production of glycerol and biosurfactants from potato-processing industry residuals

Applied Biochemistry and Biotechnology -     

EASY-GOING deconvolution: combining accurate simulation and evolutionary algorithms for fast deconvolution of solid-state quadrupolar NMR spectra

A fast and accurate fit program is presented for deconvolution of one-dimensional solid-state quadrupolar NMR spectra of powdered materials. Computational costs of the synthesis of theoretical spectra are reduced by the use of libraries containing simulated time/frequency domain data. These libraries are calculated once and with the use of second-party simulation software readily available in the NMR community, to ensure a maximum flexibility and accuracy with respect to experimental conditions. EASY-GOING deconvolution (EGdeconv) is equipped with evolutionary algorithms that provide robust many-parameter fitting and offers efficient parallellised computing. The program supports quantification of relative chemical site abundances and (dis)order in the solid-state by incorporation of (extended) Czjzek and order parameter models. To illustrate EGdeconv's current capabilities, we provide three case studies. Given the program's simple concept it allows a straightforward extension to include other NMR interactions. The program is available as is for 64-bit Linux operating systems.     

Coal-induced enhancement of ethanol and biomass production

Applied Biochemistry and Biotechnology - Inclusion of coal inSaccharomyces cerevisiae cultures enhanced ethanol and biomass production (from dextrose) similarly to yeast extract. Coal-induced...     

Design and optimization of 2D photonic crystal waveguides based on silicon

The existence and properties of photonic band gaps was investigated for a square lattice of dielectric cylinders in air. Band structure calculations were performed using the transfer matrix method as function of the dielectric constant of the cylinders and the cylinder radius-to-pitch ratio r/a. It was found that band gaps exist only for transverse magnetic polarization for a dielectric contrast larger then 3.8 (index contrast >1.95). The optimum r/a ratio is 0.25 for the smallest index contrast. For silicon cylinders (n = 3.45) the widest gap is observed for r/a = 0.18. Band structure calculations as function of r/a show that up to four gaps open for the silicon structure. The effective index was obtained from the band structure calculations and compared with Maxwell–Garnett effective medium theory. Using the band structure calculations we obtained design parameters for silicon based photonic crystal waveguides. The possibility and limitations of amorphous silicon, silicon germanium and silicon-on-insulator structures to achieve index guiding in the third dimension is discussed.