Lipid-soluble and water-soluble arsenic compounds in blubber of ringed seal (Pusa hispida)

High concentrations of arsenic were observed in the blubber of ringed seals (Pusa hispida) in our previous study. To better understand the arsenic accumulation in blubber of marine mammals, arsenicals in the blubber of ringed seal were characterized using high performance liquid chromatography–inductively coupled plasma mass spectrometry (HPLC–ICPMS). The most predominant water-soluble arsenical in the blubber was dimethylarsinic acid (DMA), in spite of the predominance of arsenobetaine in other tissues. Lipid-soluble fraction was hydrolyzed under mild (tetraethylammonium hydroxide (TEAH) hydrolysis) and strong (NaOH hydrolysis) conditions, and then an aliquot of hydrolysate was injected onto HPLC–ICPMS. Both TEAH-labile and TEAH-stable/NaOH-labile lipid-soluble fractions contained precursors of DMA. These results suggest that the blubber might be the pool of DMA and DMA-containing precursors in ringed seals.     

On square roots of the Haar state on compact quantum groups

The paper is concerned with the extension of the classical study of probability measures on a compact group which are square roots of the Haar measure, due to Diaconis and Shahshahani, to the context of compact quantum groups. We provide a simple characterisation for compact quantum groups which admit no non-trivial square roots of the Haar state in terms of their corepresentation theory. In particular it is shown that such compact quantum groups are necessarily of Kac type and their subalgebras generated by the coefficients of a fixed two-dimensional irreducible corepresentation are isomorphic (as finite quantum groups) to the algebra of functions on the group of unit quaternions. An example of a quantum group whose Haar state admits no nontrivial square root and which is neither commutative nor cocommutative is given.     

Approximate innerness and central triviality of endomorphisms

We introduce the notions of approximate innerness and central triviality for endomorphisms on separable von Neumann factors, and we characterize them for hyperfinite factors by Connes-Takesaki modules of endomorphisms and modular endomorphisms which are introduced by Izumi. Our result is a generalization of the corresponding result obtained by Kawahigashi-Sutherland-Takesaki in automorphism case.     

Supervised scoring models with docked ligand conformations for structure-based virtual screening

Protein-ligand docking programs have been used to efficiently discover novel ligands for target proteins from large-scale compound databases. However, better scoring methods are needed. Generally, scoring functions are optimized by means of various techniques that affect their fitness for reproducing X-ray structures and protein-ligand binding affinities. However, these scoring functions do not always work well for all target proteins. A scoring function should be optimized for a target protein to enhance enrichment for structure-based virtual screening. To address this problem, we propose the supervised scoring model (SSM), which takes into account the protein-ligand binding process using docked ligand conformations with supervised learning for optimizing scoring functions against a target protein. SSM employs a rough linear correlation between binding free energy and the root mean square deviation of a native ligand for predicting binding energy. We applied SSM to the FlexX scoring function, that is, F-Score, with five different target proteins: thymidine kinase (TK), estrogen receptor (ER), acetylcholine esterase (AChE), phosphodiesterase 5 (PDE5), and peroxisome proliferator-activated receptor gamma (PPARgamma). For these five proteins, SSM always enhanced enrichment better than F-Score, exhibiting superior performance that was particularly remarkable for TK, AChE, and PPARgamma. We also demonstrated that SSM is especially good at enhancing enrichments of the top ranks of screened compounds, which is useful in practical drug screening.     

Ferroelectricity and pressure-induced phenomena driven by neutral ionic valence instability of acid-base supramolecules

Supramolecular ferroelectric cocrystals of phenazine (Phz) with chloranilic acid (H(2)ca), bromanilic acid (H(2)ba), and fluoranilic acid (H(2)fa) have been characterized by the interplay between their structural transformations and solid-state acid-base (proton transfer) reactions. At ambient pressure, the Phz-H(2)ca, Phz-H(2)ba, and their deuterated crystals exhibit incomplete proton displacement, which transforms the neutral molecules into semi-ionic at low temperatures below the Curie point (T(c)(IC) < T < T(c)(I)). For the cocrystal of the less acidic H(2)fa, the ferroelectric phase is induced only by applying hydrostatic pressure above ~0.6 GPa. According to the combined studies of temperature-dependent dielectric permittivity and synchrotron X-ray diffraction, it was proved that the ferroelectric (FE-I) phase is always accompanied at lower temperatures by successive phase transitions to the lattice modulated phases with incommensurate periodicities (IC phase, T(c)(II) < T < T(c)(IC)) and with commensurate (2- or 3-fold) periodicities (FE-II or FE-III phase, T < T(c)(II)). Whereas the ground-state structures at ambient pressure are different from one another among the Phz-H(2)ca (FE-II form), Phz-H(2)ba (FE-III form), and Phz-H(2)fa (paraelectric form), their systematic changes under pressure depict a universal pressure-temperature phase diagram. The possible origins of structural changes are assigned to the valence instability and the frustrated Coulomb interactions that induce the charge disproportionation (coexisting neutral ionic) states with the staging spatial orders.     

Extension to velocity dependent gauge transformations

In previous papers it was shown that in phase space a generator of gauge transformations for a singular Lagrangian \(L(q,\dot q)\) is given byG[ε^α]=ε _k ^α φ _α ^k (q,p,t) where φ _α ^k are first class constraints andG is subjected to a stationarity condition. A non-trivial extension from velocity (or momentum) independent gauge transformations to velocity dependent ones is realized, by replacing gauge functions ε^α(t) with momentum dependent functions ε^α(q,p,t), as long asG satisfies the stationarity condition. Inversely, it is proved in a classical framework that, within velocity dependent gauge transformations, all generators of gauge transformations can be expressed in terms of the linear combinations of φ _α ^k .     

P 3-factorization of complete multipartite graphs

In this paper, it is shown that a necessary and sufficient condition for the existence of aP ₃-factorization ofK _m ⁿ is (i)mn 0(mod 3) and (ii) (m – 1)n 0(mod 4).     

Asymmetric reduction of benzil to (S)-benzoin with whole cells of Bacillus cereus

Benzil (1) was selectively reduced to (S)-benzoin (2) in the presence of a wild-type Bacillus cereus Tim-r01. A 92% yield of 2 with 94% enantiomeric excess ratio was attained in phosphate-buffered saline (PBS) (pH 7.5) by using glucose as a nutrient at 37 degrees C for 12 h. Compound 2 was not reduced further to hydrobenzoin (3) at all. The reduction activity differed greatly depending on the strain of B. cereus. Under these conditions the B. cereus strains IFO3001, IFO15305, IAM1110, IAM1229, IAM1656, and IAM1729 gave 2 in yields ranging from 23 to 46% and the configuration of 2 was (S)-form (7 to 86% ee).     

Studies on the terpenoids and related alicyclic compounds—XXII: Stereochemical study on the angular hydroxylation of polycyclic ketones using benzeneseleninic anhydride

Introduction of an OH group to the tertiary carbon of simple ketones (1, 2 and 6), furanoeremophilane-type ketones (12–19), and tricyclic ketones (20–22) by the use of benzeneseleninic anhydride is described. 10β-Hydroxy compounds were obtained in the case of 12–14 and 20–22. 10α-Hydroxy compounds were obtained in the case of 15 and 16. In the hydroxylation reaction of polycyclic ketones using benzeneseleninic anhydride, the results suggest that the thermodynamically more stable product was usually produced as the major product.     

Room-temperature ferroelectricity and gigantic dielectric susceptibility on a supramolecular architecture of phenazine and deuterated chloranilic acid

Ferroelectricity and large dielectric constant at room temperature have been demonstrated for cocrystals of phenazine and anilic acids constructing supramolecular assemblies. Deuteration of the anilic acids gives rise to an increase by more than 50 K in the transition temperature, which exceeds room temperature for the deuterated chloranilic acid. At room temperature in air, the crystals show a clear polarization hysteresis with a small coercive field. Application of hydrostatic pressure and halogen substitution in the anilic acids bring about the structural effect on the transition temperature in a parallel way, whereas the deuterium substitution does this in a distinct way. The observed large deuteration effect cannot be elucidated by the geometric change of the hydrogen bond, which has been considered as the possible mechanism of ferroelectricity in the conventional hydrogen-bonded with double-well potential.