环状硅酸盐图的友好指数集

Let G be a graph with vertex set V(G) and edge set E(G). A labeling f : V(G) →Z2 induces an edge labeling f*: E(G) → Z2 defined by f*(xy) = f(x) + f(y), for each edge xy ∈ E(G). For i ∈ Z2, let vf(i) = |{v ∈ V(G) : f(v) = i}| and ef(i) = |{e ∈ E(G) : f*(e) =i}|. A labeling f of a graph G is said to be friendly if |vf(0)- vf(1)| ≤ 1. The friendly index set of the graph G, denoted FI(G), is defined as {|ef(0)- ef(1)|: the vertex labeling f is friendly}. This is a generalization of graph cordiality. We investigate the friendly index sets of cyclic silicates CS(n, m).     

Comparison of an antibody and its recombinant derivative for the detection of the small molecule explosive 2,4,6-trinitrotoluene

Antibodies are commonly used as recognition elements in immunoassays because of their high specificity and affinity, and have seen extensive use in competitive assays for the detection of small molecules. However, these complex molecules require production either in animals or by mammalian cell cultures, and are not easily tailored through genetic manipulation. Single chain antibodies (scFv), recombinantly expressed molecules consisting of only the antibody's binding region joined via a linking peptide, can provide an alternative to intact antibodies. We describe the characterization of a new monoclonal antibody (mAb), 2G5B5, able to detect the small molecule explosive 2,4,6-trinitrotoluene (TNT) and the scFv derived from its variable regions. The mAb and scFv were tested by surface plasmon resonance to determine their affinity for an immobilized TNT surrogate; dissociation constants were determined to be 1.5 × 10⁻¹³ M and 4.8 × 10⁻¹⁰ M respectively. Circular dichroism was used to determine their melting temperatures. The mAb is more stable melting at ∼75 °C while the scFv melts at ∼65 °C. The recognition elements were incorporated into a competitive assay format using a bead-based multiplexing platform to examine their sensitivity and specificity. The scFv was able to detect TNT ∼10-fold more sensitively than the mAb in this assay format, allowing detection of TNT concentrations down to at least 1 μg L⁻¹. The 2G5B gave similar detection limits to a commercial anti-TNT mAb, but was less specific, recognizing 1,3,5-trinitrobenzene (TNB) equally well as TNT.     

Effects of Divalent Metal Ions on the Chaperone Activity and Structure of Rat Lens H18G Mutant αB‐Crystallin

αB‐crystalin, a small heat shock protein and a component of α‐crystalin, is a molecular chaperone playing an important role in preventing the formation of cataracts. It has been reported that His18 is an important site for Cu²⁺ to bind with to form a stable metal complex and thus to enhance this chaperone‐like activity of human αB‐crystalin. In this work, we used site‐directed mutagenesis to clone and express H18G rat lens αB‐crystalin in order to investigate the role of His18 in chaperoning activity. We found that 1 mM of Cu²⁺, or Zn²⁺, rather than Mg²⁺, significantly enhanced the chaperone‐like activity of wild type αB‐crystalin. Whereas, it is Zn²⁺ and Mg²⁺, not Cu²⁺, that significantly reduced this activity of H18G αB‐crystalin. In the absence of cation, H18G showed better activity compared to the wild type αB‐crystalin. ANS fluorescence measurement showed there was no linear relationship between chaperone‐like activity and surface hydrophobicity, indicating that surface hydrophobicity is not a prerequisite for chaperone‐like activity. An HPLC size‐exclusion chromatography study showed that in the presence of metal ions, wild type αB‐crystalin tended to aggregate via dissociation and re‐association into a high molecular aggregate with a molecular weight higher than 1400 kDa and then precipitated, suggesting that the presence of metal ions is a factor leading to the formation of cataracts. Both the near and far UV‐CD spectra suggested that the wild type αB‐crystalin reflected more β‐sheet structural characteristics; whereas the H18G reflected more random coil characteristics. The H18G induced structural alterations as to develop more random coil characteristics and more micro‐environmental changes around the tryptophan residues. This work suggested that His18 may not be a crucial binding site for Cu²⁺, but rather that it may be an important binding site for Zn²⁺ in terms of chaperone‐like activity and the process of metal induced self‐aggregation is prerequisite for chaperone‐like activity to occur.     

Synthesis and Crystal Structure of Two Succinato‐Bridged Macrocyclic Nickel(II) Complexes

Two dinuclear succinato‐bridged nickel(II) complexes [Ni(RR‐L)]₂(μ‐SA)(ClO₄)₂ ( 1 ) and [Ni(SS‐L)]₂(μ‐SA)(ClO₄)₂ ( 2 ) (L = 5, 5, 7, 12, 12, 14‐hexamethyl‐1, 4, 8, 11‐tetraazacyclotetradecane, SA = succinic acid) were synthesized and characterized by EA, Circular dichroism (CD), as well as IR and UV/Vis spectroscopy. Single crystal X‐ray diffraction analyses revealed that the Ni^II atoms display a distorted octahedral coordination arrangement, and the succinato ligand bridges two central Ni^II atoms in a bis bidentate fashion to form dimers in 1 and 2 . The monomers of {[Ni(RR‐L)]₂(μ‐SA)}²⁺ and {[Ni(SS‐L)]₂(μ‐SA)}²⁺ are connected by O–H ··· O and N–H ··· O hydrogen bonds into a 1D right‐handed and left‐handed helical chain along the b axis, respectively. The homochiral natures of 1 and 2 are confirmed by the results of CD spectroscopy.     

Double Asymmetric Induction in 1,3‐Dipolar Cycloaddition of Nitrones to 2,3‐Unsaturated Sugar 1,5‐Lactones

1,3‐Dipolar cycloaddition of nitrones 1–3 to the α,β‐unsaturated δ‐lactones, non‐chiral 4, d‐glycero 5, dl‐glycero 5/5ent, d‐erythro 6, and d‐threo 7, provides an interesting example of a double asymmetric induction. In all cases, only the exo approach of reactants was observed. The high preference of anti addition of the nitrones to the terminal acetoxymethyl group in the lactones 5–7 is consistent with previous observations, and can be explained in terms of the axial approach of the nitrone oxygen atom. The 3‐t‐butoxy group of the nitrone plays a similar role. In the case of mismatched pairs, the location of the 4‐acetoxy substituent in the lactone and that of the 4‐t‐butoxy one in the nitrone become decisive for the outcome of the addition. CD‐spectroscopy proved to be an attractive tool to determine the absolute configuration of the cycloadducts.     

对固体圆二色光谱测试方法的再认识——兼谈“浓度效应”

对近期发展的固体圆二色(CD)光谱测试方法进行了概述、评价和比较,着重探讨了"浓度效应"的存在使固体CD光谱失真的原因.通过对本课题组和其他作者已报道的四种化合物的固体CD谱再测试的反思,强调了依手性化合物的手性光谱学性质不同,根据浓度梯度实验选择其合适测试浓度的必要性.对固有手性的阻转异构化合物(S)-1,1-联二萘酚(S-BINOL)进行了成膜法固体CD谱浓度梯度测试,发现所得固体薄膜CD谱中也存在着"浓度效应".     

The long‐term extreme price risk measure of portfolio in inventory financing: An application to dynamic impawn rate interval

Different from the short‐term risk measure for traditional financial assets (stocks, bonds, etc.), the key to illiquid inventory portfolio traded in the over‐the‐counter markets is to estimate the long‐term extreme price risk with time varying volatility. In this article, a new long‐term extreme price risk (value at risk and conditional value at risk) measure method for inventory portfolio and an application to dynamic impawn rate interval are proposed. To realize this, we first establish AutoRegressive Moving Average‐Exponential Generalized Autoregressive Conditional Heteroskedasticity‐Extreme Value Theory model and multivariatet‐Copula to depict the autocorrelation, fat tails, and volatility clustering of returns of inventories and the nonlinear dependence structure of inventories. Furthermore, we obtain the long‐term extreme price risk with time varying volatility via Monte Carlo simulation instead of square‐root‐of time rule. The results show that, first, benefits from risk diversification is significant; second, long‐term extreme price risk measure of inventory portfolio via Monte Carlo method outperforms the square‐root‐of time rule; the last is that the dynamic rate interval based on the long‐term price risk is superior to the crude rules of thumb in terms of reducing efficiency loss and improving risk coverage. In summary, this article provides a new quantitative framework for managing the risk of portfolio in inventory financing practice for banks constrained by risk limitation. © 2014 Wiley Periodicals, Inc. Complexity 20: 17–34, 2015     

Start‐up of electrophoresis of an arbitrarily oriented dielectric cylinder

An analytical study is presented for the transient electrophoretic response of a circular cylindrical particle to the step application of an electric field. The electric double layer adjacent to the particle surface is thin but finite compared with the radius of the particle. The time‐evolving electroosmotic velocity at the outer boundary of the double layer is utilized as a slip condition so that the transient momentum conservation equation for the bulk fluid flow is solved. Explicit formulas for the unsteady electrophoretic velocity of the particle are obtained for both axially and transversely applied electric fields, and can be linearly superimposed for an arbitrarily‐oriented applied field. If the cylindrical particle is neutrally buoyant in the suspending fluid, the transient electrophoretic velocity is independent of the orientation of the particle relative to the applied electric field and will be in the direction of the applied field. If the particle is different in density from the fluid, then the direction of electrophoresis will not coincide with that of the applied field until the steady state is attained. The growth of the electrophoretic mobility with the elapsed time for a cylindrical particle is substantially slower than for a spherical particle.     

Structure of tecophilin,a tri-caffeoylanthocyanin from the blue petals of Tecophilaea cyanocrocus, and the mechanism of blue color development

The pigment, tecophilin, in blue flowers of Tecophilaea cyanocrocus was isolated and the structure was determined to be 3-O-(6-O-α-l-rhamnopyranosyl-β-d-glucopyranosyl)-7-O-(6-O-(4-O-(2-O-(4-O-β-d-glucopyranosyl-(E)-caffeoyl)-6-O-(4-O-β-d-glucopyranosyl-(E)-caffeoyl)-β-d-glucopyranosyl)-(E)-caffeoyl)-β-d-glucopyranosyl)delphinidin. The reproduction experiment of the same color as petals according to the results of chemical analysis and measurement of vacuolar pH of blue cells clarified that the blue color solely develops by tecophilin without interaction of metal ions nor co-pigments. ¹H NMR analysis and CD spectrum indicate the co-existence of clockwise intermolecular self-association of the delphinidin nuclei and intramolecular π–π stacking between the chromophore and caffeoyl residues to derive bathochromic shift of the absorption spectrum and stabilize the color by preventing hydration reaction.     

Rapid determination of RMSDs corresponding to macromolecular rigid body motions

Finding the root mean sum of squared deviations (RMSDs) between two coordinate vectors that correspond to the rigid body motion of a macromolecule is an important problem in structural bioinformatics, computational chemistry, and molecular modeling. Standard algorithms compute the RMSD with time proportional to the number of atoms in the molecule. Here, we present RigidRMSD, a new algorithm that determines a set of RMSDs corresponding to a set of rigid body motions of a macromolecule in constant time with respect to the number of atoms in the molecule. Our algorithm is particularly useful for rigid body modeling applications, such as rigid body docking, and also for high‐throughput analysis of rigid body modeling and simulation results. We also introduce a constant‐time rotation RMSD as a similarity measure for rigid molecules. A C++ implementation of our algorithm is available at http://nano‐d.inrialpes.fr/software/RigidRMSD . © 2014 Wiley Periodicals, Inc.