Near-infrared radiation induced conformational change and hydrogen atom tunneling of 2-chloropropionic acid in low-temperature Ar matrix

Former assignments of the matrix-isolation infrared (MI-IR) spectrum of 2-chloropropionic acid are revised with the help of near-infrared (NIR) laser irradiation induced change in conformer ratios. This method allows not only the unambiguous assignment of each band in the MI-IR spectrum to the two trans (Z) and the cis (E) conformers but also the assignment of the spectral bands to different matrix sites. The tunneling decay of the higher-energy cis conformer prepared from both trans conformers in different sites is also investigated. It is shown that the tunneling decay time is very sensitive to the matrix site, especially if the in situ prepared high-energy conformer has a strained geometry in the matrix cage. The analysis shows that the kinetics of some cis → trans back conversion processes cannot be fitted by a single exponential decay. The possible reasons of this observation are examined and discussed. The present and former results clearly show that, in addition to tunneling processes, the decay rates strongly depend on solid-state effects. Therefore, simple theoretical predictions of decay rates, which do not take into account the solid-state effects, can only be compared to experimental observations only if experimentally proven that these effects do not significantly affect the experimentally measured tunneling rates.     

Stopping power of low-energy deuterons in 3He gas

The stopping power of atomic and molecular deuterons in ³He gas was measured over the range E _d = 10 to 100 keV using the ³He pressure dependence of the ³He(d,p) ⁴He reaction yield. At energies above 30 keV, the observed stopping power values are in good agreement with a standard compilation. However, near 18 keV the experimental values drop by a factor 50 below the extrapolated values of the compilation. In a simple model, the behavior is due to the minimum 1s↦2s electron excitation of the He target atoms (= 19.8 eV, corresponding to E _d = 18.2 keV), i.e. it is a quantum effect, by which the atoms become nearly transparent for the ions.     

A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism

Structure-based virtual screening techniques require reliable scoring functions to discriminate potential substrates effectively. In this study we compared the performance of GOLD, PMF, DOCK and FlexX scoring functions in FlexX flexible docking to cytochrome P450cam binding site. Crystal structures of protein-substrate complexes were most effectively reproduced by the FlexX/PMF method. On the other hand, the FlexX/GOLD approach provided the best correlation between experimental binding constants and predicted scores. Binding modes selected by the FlexX/PMF approach were rescored by GOLD to obtain a reliable measure of binding energetics. The effectiveness of the FlexX/PMF/GOLD method was demonstrated by the correct classification of 32 out of the 33 experimentally studied compounds and also in a virtual HTS test on a library of 10,000 compounds. Although almost all the available functions were developed to be general, our study on cytochrome P450cam substrates suggests that careful selection or even tailoring the scoring function might increase the prediction power of virtual screens significantly. The FlexX/PMF/GOLD methodology was tested on cytochrome P450 3A4 substrates and inhibitors. This preliminary study revealed that the combined function was able to recognise 334 out of the 345 compounds bound to 3A4.     

Fire Retarded Insulating Sheets from Recycled Materials

In this work we aimed at forming partially recycled polymer composites of appropriate mechanical properties and flame retardancy. Multilayer composite structures proved to be suitable to fulfill all of these requirements. Core-shell structures presented here contain two-component thermosets, i.e. epoxy, recycled polyurethane and polyisocyanurate, as matrices reinforced with waste fillers such as short basalt fibers and wood chips. Flame retardancy and mechanical properties of the core-shell structures were investigated by the conventional methods of characterization. The developed cost-effective multilayer composites can be applied as heat and sound insulating panels e.g. multifunctional sheets for construction or automotive industry.     

Phosphorylation of (1-aryl-1-hydroxymethyl)phosphonates

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Morin als Luminescenzindikator

Ohne Zusammenfassung     

Determinism versus nondeterminism

This paper is the third item of the sequence of articles, which has been devoted to investigate nondeterminism within automata theory from didactic point of view. The first two articles discussed the teaching of notions and proofs, while this paper deals with the didactic approach of teaching problem solving. xab]de|KurzreferatDieser Aufsatz ist der dritte in eimer Folge von Artikeln, die der Untersuchung von Nichtdeterminiertheit in der Automatentheorie aus didaktischer Perspektive gewidmet sind. Die ersten beiden Aufsätze beschreiben die Behandlung von Begriffen und Beweisen, während sich dieser Artikel mit didaktischen Strategien zum Problemlösen befasst.     

Numerical approximations for a class of differential equations with time- and state-dependent delays

We establish limiting relations between solutions for a large class of functional differential equations with time- and state-dependent delays and solutions of appropriately selected sequences of approximating delay differential equations with piecewise constant arguments. The approximating equations, generated in the above process, lead naturally to discrete difference equations, well suited for computational purposes, and thus provide an approximation framework for simulation studies.