Crystal structure of a partly self-complementary peptide nucleic acid (PNA) oligomer showing a duplex-triplex network

The X-ray structure of a partly self-complementary peptide nucleic acid (PNA) decamer (H-GTAGATCACT-l-Lys-NH(2)) to 2.60 A resolution is reported. The structure is mainly controlled by the canonical Watson-Crick base pairs formed by the self-complementary stretch of four bases in the middle of the decamer (G(4)A(5)T(6)C(7)). One right- and one left-handed Watson-Crick duplex are formed. The two PNA units C(9)T(10) change helical handedness, so that each PNA strand contains both a right- and a left-handed section. The changed handedness in C(9)T(10) allows formation of Hoogsteen hydrogen bonding between C(9)T(10) and G(4)A(5) of a PNA strand in an adjacent Watson-Crick double helix of the same handedness. Thereby, a PNA-PNA-PNA triplex is formed. The PNA unit A(3) forms a noncanonical base pair with A(8) in a symmetry-related strand of opposite handedness; the base pair is of the A-A reverse Hoogsteen type. The structural diversity of this PNA demonstrates how the PNA backbone is able to adapt to structures governed by the stacking and hydrogen-bonding interactions between the nucleobases. The crystal structure further shows how PNA oligomers containing limited sequence complementarity may form complex hydrogen-bonding networks.     

Surface tension of quantum fluids from molecular simulations

We present the first molecular simulations of the vapor-liquid surface tension of quantum liquids. The path integral formalism of Feynman was used to account for the quantum mechanical behavior of both the liquid and the vapor. A replica-data parallel algorithm was implemented to achieve good parallel performance of the simulation code on at least 32 processors. We have computed the surface tension and the vapor-liquid phase diagram of pure hydrogen over the temperature range 18-30 K and pure deuterium from 19 to 34 K. The simulation results for surface tension and vapor-liquid orthobaric densities are in very good agreement with experimental data. We have computed the interfacial properties of hydrogen-deuterium mixtures over the entire concentration range at 20.4 and 24 K. The calculated equilibrium compositions of the mixtures are in excellent agreement with experimental data. The computed mixture surface tension shows negative deviations from ideal solution behavior, in agreement with experimental data and predictions from Prigogine's theory. The magnitude of the deviations at 20.4 K are substantially larger from simulations and from theory than from experiments. We conclude that the experimentally measured mixture surface tension values are systematically too high. Analysis of the concentration profiles in the interfacial region shows that the nonideal behavior can be described entirely by segregation of H(2) to the interface, indicating that H(2) acts as a surfactant in H(2)-D(2) mixtures.     

Ruthenium-catalyzed cycloaddition of aryl azides and alkynes

The formation of 1,5-disubstituted 1,2,3-triazoles from aryl azides and alkynes was readily accomplished using [Cp*RuCl]4 catalyst in dimethylformamide. It was also demonstrated that the reaction provided higher yields, cleaner product, and shorter reaction times when carried out under microwave irradiation.     

All-time Morse decompositions of linear nonautonomous dynamical systems

Morse decompositions provide inside information about the global asymptotic behavior of dynamical systems on compact metric spaces. Recently, the existence of Morse decompositions for nonautonomous dynamical systems was proved by restricting attention to the past or the future of the system, but in general, such a construction is not realizable for the entire time. In this article, it is shown that all-time Morse decompositions can be defined for linear systems on the projective space. Moreover, the dynamical properties are discussed and an analogue to the Theorem of Selgrade is proved.

     

Ion-acoustic wave propagation in plasmas with ion beams having afinite cross section

The propagation of a low-density-modulated ion beam with finite cross section in a homogeneous plasma is considered. Analytical expressions describing a Cerenkov-like radiation pattern are obtained. An experimental setup is described that is suitable for investigating these phenomena. The results are in qualitative agreement with the analytical expressions     

Automated column-switching high-performance liquid chromatographic determination of flumequine and oxolinic acid in extracts from fish

Two methods for automated analysis of extracts from edible muscle tissue of Atlantic salmon are described. Oxolinic acid and flumequine are extracted with phosphate buffer pH 9, and the extracts are analysed by high-performance liquid chromatography using a column-switching system. One method applies on-line concentration and clean-up of the extracts on a precolumn packed with polystyrene-divinylbenzene. This method was useful for the analysis of oxolinic acid and flumequine in the microgram/g range. The other method was based on on-line dialysis and concentration of the dialysate on the polymeric precolumn. This method was shown to be a reliable method for residue analysis, and the limit of detection was 2 ng/g for oxolinic acid and 3 ng/g for flumequine with fluorescence detection.     

Direct observation of current in type-I edge-localized-mode filaments on the ASDEX Upgrade tokamak

Magnetically confined plasmas in the high confinement regime are regularly subjected to relaxation oscillations, termed edge localized modes (ELMs), leading to large transport events. Present ELM theories rely on a combined effect of edge current and the edge pressure gradients which result in intermediate mode number (n?10-15) structures (filaments) localized in the perpendicular plane and extended along the field lines. By detailed localized measurements of the magnetic field perturbation associated to type-I ELM filaments, it is shown that these filaments carry a substantial current.     

Poly(2-imidazolin-5-ones)—A new class of heterocyclic polymers

The reaction of bisazlactones (2-oxazolin-5-ones) with primary diamines containing additional secondary or tertiary amine functionality (e.g., diethylenetriamine, triethylenetetramine, or N-methyliminobispropylamine) readily produces polyamides which serve as precursors to a new class of heterocyclic polymers. Thermal cyclodehydration takes place under relatively mild conditions (180–200°C) to produce water-soluble polymers containing the 2-imidazolin-5-one heterocycle. Model reactions have been studied to verify this mode of cyclization and confirm the proposed polymer structure.     

Approximating the permanent: A simple approach

In this article, we present an efficient and very simple unbiased estimator for the Permanent of square (0–1) matrices. As the main result, we prove that our estimator, even though its worst case behavior is provably very bad, runs in time polynomial in the size of the input matrix for almost all matrices. We also generalize our technique and apply it to another enumeration problem, that of counting Hamilton cycles in directed graphs. The ease with which this was done suggests that the basic technique may have wide applicability. © 1994 John Wiley & Sons, Inc.