Theoretical investigation on the binding specificity of fluorinated sialyldisaccharides Neu5Acα(2–3)Gal and Neu5Acα(2–6)Gal with influenza hemagglutinin H1 – A Molecular Dynamics Study

In the present study, the hydroxyl groups at the C4 and C7 positions of sialic acid and C6 position of galactose in Neu5Acα(2–3)Gal (N23G) and the hydroxyl groups at the C8 position of sialic acid and C3 and C4 positions of galactose in Neu5Acα(2–6)Gal (N26G) were substituted with fluorine atoms, respectively. Molecular dynamics simulations of 100 ns duration were carried out to investigate the structural and dynamical behavior of H1 bound with the tri-fluorinated N23G and N26G (FN23G and FN26G). Based on energy analysis, it was concluded that FN26G should be a better binder for hemagglutinin (H1) than FN23G and it might act as an inhibitor for influenza.     

Geometric Bogomolov conjecture for abelian varieties and some results for those with some degeneration (with an appendix by Walter Gubler: the minimal dimension of a canonical measure)

In this paper, we formulate the geometric Bogomolov conjecture for abelian varieties, and give some partial answers to it. In fact, we insist in a main theorem that under some degeneracy condition, a closed subvariety of an abelian variety does not have a dense subset of small points if it is a non-special subvariety. The key of the proof is the study of the minimal dimension of the components of a canonical measure on the tropicalization of the closed subvariety. Then we can apply the tropical version of equidistribution theory due to Gubler. This article includes an appendix by Walter Gubler. He shows that the minimal dimension of the components of a canonical measure is equal to the dimension of the abelian part of the subvariety. We can apply this result to make a further contribution to the geometric Bogomolov conjecture.     

Polydiphenylamine-dodecyl sulfate films for the simultaneous amperometric determination of electroinactive anions and cations in ion-exclusion cation-exchange chromatography

An amperometric detector with two working electrodes both modified with polydiphenylamine-dodecyl sulfate (PDPA-DS) was successfully used for the simultaneous determination of electroinactive anions (SO₄ ^2–, Cl^–, NO₃ ^–) and cations (Na⁺, NH₄ ⁺ and K⁺) in single-column ion-exclusion cation-exchange chromatography (IEC-CEC). The PDPA-DS chemical modified electrode (CME) was based on the incorporation of dodecyl sulfate (DS) into PDPA by electropolymerization of diphenylamine in the presence of sodium dodecyl sulfate. The electrochemical responses against the anions and cations at the PDPA-DS CME in differential pulse voltammetry were studied. A set of well-defined peaks of electroinactive anions and cations were obtained. The anions and cations were detected conveniently and reproducibly in a linear concentration range 0.01–5.0 mmol/L and their detection limits were in the range 5–9 μmol/L at a signal-to-noise ratio of 3 (S/N = 3). The proposed method was quick, sensitive and simple and was successfully applied to the analysis of lake water samples. The working electrode was stable over one week period of operation with no evidence of chemical and mechanical deterioration.     

Shape modeling of mineral dust particles for light-scattering calculations using the spatial Poisson-Voronoi tessellation

We present a shape model of mineral dust particles for use in light-scattering calculations. A spatial Poisson-Voronoi tessellation was applied to simulate the aggregate structure and, therefore, the rough surface of the mineral particles. To develop the shape model, we took into account statistics of shape parameters derived from the cross-sectional areas, maximum dimensions, and perimeters of field-collected dust particles. Light-scattering properties of the modeled Voronoi aggregates were examined by the finite-difference time-domain (FDTD) method. The results of randomly oriented scattering properties agreed with previously reported laboratory measurements of mineral dust particles.     

Elimination of AsF3 from anhydrous HF using AgFAsF6 as a mediator

Elimination of the arsenic (III) impurity AsF₃ from anhydrous hydrogen fluoride has been demonstrated using a bench-scale apparatus (∼500 mL of HF), with a Ag(II) salt AgFAsF₆ as a mediator. In this process, AsF₃ is oxidized by AgFAsF₆ to AsF₅. In the next step, AsF₅ is eliminated from HF by reaction with NaF. The oxidizer, AgFAsF₆, is reduced to AgAsF₆ which is regenerated to AgFAsF₆ by F₂ in HF at room temperature. This method can reduce the arsenic content in HF from a few hundred ppm to the industrially required level (<3 ppm). The results for three other methods (distillation, oxidation by F₂ gas, and oxidation by K₂NiF₆) are reported and compared with the AgFAsF₆ method in a preliminary examination (using ∼4 mL of HF).     

Efficient catalytic insertion of acetylenes into a carbon-carbon single bond of nonstrained cyclic compounds under mild conditions

A rhenium complex, [ReBr(CO)3(thf)]2, catalyzes the reaction of a 1,3-dicarbonyl cyclic compound with an acetylene to give a medium-sized cyclic compound in excellent yield. By using isocyanide as an additive, the catalytic activity of the rhenium complex changes dramatically, and the insertion of acetylenes into a carbon-carbon single bond occurs under mild conditions. A plausible mechanism is that the reaction proceeds via the formation of a rhenacyclopentene intermediate, ring opening by a retro-aldol reaction, isomerization, and reductive elimination.     

Dispersive-diffusion-controlled distance-dependent recombination in amorphous semiconductors

The photoluminescence in amorphous semiconductors decays according to the power law t(-delta) at long times. The photoluminescence is controlled by dispersive transport of electrons. The latter is usually characterized by the power alpha of the transient current observed in the time-of-flight experiments. Geminate recombination occurs by radiative tunneling which has a distance dependence. In this paper, we formulate ways to calculate reaction rates and survival probabilities in the case carriers execute dispersive diffusion with long-range reactivity. The method is applied to obtain tunneling recombination rates under dispersive diffusion. The theoretical condition of observing the relation delta=alpha/2+1 is obtained and theoretical recombination rates are compared to the kinetics of observed photoluminescence decay in the whole time range measured.