Thermodynamics of binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the major urinary protein

In the present study we examine the thermodynamics of binding of two related pyrazine-derived ligands to the major urinary protein, MUP-I, using a combination of isothermal titration calorimetry (ITC), X-ray crystallography, and NMR backbone (15)N and methyl side-chain (2)H relaxation measurements. Global thermodynamics data derived from ITC indicate that binding is driven by favorable enthalpic contributions, rather than the classical entropy-driven hydrophobic effect. Unfavorable entropic contributions from the protein backbone and side-chain residues in the vicinity of the binding pocket are partially offset by favorable entropic contributions at adjacent positions, suggesting a "conformational relay" mechanism whereby increased rigidity of residues on ligand binding are accompanied by increased conformational freedom of side chains in adjacent positions. The principal driving force governing ligand affinity and specificity can be attributed to solvent-driven enthalpic effects from desolvation of the protein binding pocket.     

Evaluation of sample treatment procedures for the routine identification and determination at nanogram level of O6-monoacetylmorphine in urine by capillary GC and dual NPD-FID

Three methods were evaluated for the determination of O⁶-monoacetylmorphine (6-MAM), the specific metabolite of heroin in human urine, by GC-NPD-FID. The procedure devised for a hydrophobic cation exchange column showed superior performances over the liquid-liquid extraction technique and solid phase extraction with C₁₈. 6-MAM can be analyzed in random urines at the 2 ng/mL concentration with classical equipment for the differentiation between heroin intake and opiates from various origins. The procedure was also applied to enzymatic and acid hydrolyzates of urines. The simultaneous presence of morphine and codeine are useful in the interpretation of results.     

Molecular deformation mechanisms of isotactic polypropylene in α‐ and β‐crystal forms by FTIR spectroscopy

The orientation behavior of isotactic polypropylene (iPP) in α‐ and β‐crystal form was investigated by rheo‐optical Fourier transformed infrared (FTIR) spectroscopy. This method enabled quantification of the degree of orientation as a feature of structural changes during uniaxial elongation in not only the crystalline phase but also the amorphous one. Molecular orientation mechanisms can be successfully derived from experimental results. Generally, three mechanisms were detected for iPP: (1) interlamellar separation in the amorphous phase, (2) interlamellar slip and lamellar twisting at small elongations, and (3) intralamellar slip at high elongations. The third mechanism was favored by α‐PP, whereas β‐PP favored the second mechanism, which, in fact, was responsible for the different mechanical properties of both materials at the macroscopic level. On the other hand, crystallization conditions may have significantly affected the amorphous orientation. Nevertheless, for both iPP types the chains in the amorphous phase always oriented less than did those in the crystalline phase. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 4478–4488, 2004     

A portable microreactor with minimal accessories for polymerase chain reaction: application to the determination of foodborne pathogens

The authors describe a microreactor for performing a multiplexed polymerase chain reaction (PCR) which is operated with minimal accessories such as a single heater for gene amplification and a hand-held syringe for sample actuation. It was fabricated by wrapping a polytetrafluoroethylene (PTFE) tube around a rectangular poly(dimethylsiloxane) (PDMS) block having a predetermined thickness. The resulting portable microreactor was applied to PCR using a single heater because the rectangular PDMS block spatially segregated the upper and lower arrays of the PTFE tube. This warrants the adjustment of distinct temperatures inside the upper and lower tubes. A hand-held plastic syringe was connected to the inlet of the PTFE tube and used as a portable pump to achieve a homogeneous transport of a sample liquid inside the microreactor. The use of gas-impermeable PTFE prevents the formation of bubbles during thermal cycling. The microreactor was successfully applied to the amplification of typical DNA fragments of three foodborne pathogens in less than 30 min. In our perception, this method paves the way to the construction of a truly portable PCR chip that is applicable to rapid clinical diagnosis and the detection of foodborne pathogens.

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Determination of microelement distribution in different components of soil-plant systems

The leaves, stem, and roots of two types of shrubs (tea (Camellia sinensis) and sweet leaf (Sauropus androgynus)) and two types of herbs (vetiver grass (Vetiveria zizanioides L. Nash) and maize (Zea mays L)) and the Thucuc soil where the plants were growing were collected to be studied. The contents of 22 elements in the samples were determined by three methods: X-Ray fluorescence analysis (XRFA), gamma activation analysis (GAA), and the tracking method to study the distribution of these elements in plants and the soil-plant relationship. This study was carried out at the Flerov Laboratory of Nuclear Reactions (FLNR), Joint Institute for Nuclear Research (JINR), Dubna, Russia. The distribution of the elements in the soil-plant system was studied.     

On dynamic finite element analysis of viscoplastic thin-walled structures with non-local damage: A phase-field approach

[EN] In this work, a nonlocal damage model is proposed for dynamic analysis of viscoplastic shell structures using the phase-field approach. A phase-field variable on the mid surface is introduced to characterize the nonlocal damage as well as the transition between undamaged and damaged phase. The total free energy in [1] is modified as a sum of Helmholtz free-energy and Ginzburg-Landau one. The latter is defined as a function of the phase-field variable and its corresponding gradient. This enhancement gives rise to an introduction of gradient parameters in terms of a substructure-related intrinsic length-scale. The evolution of the phase-field based damage variable can be found from the minimum principle of the dissipation potential [3]. The performance of the proposed model is demonstrated through numerical results of a plate with a circular hole. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Necessary and Sufficient Conditions for Qualitative Properties of Infinite Dimensional Linear Programming Problems

Necessary and sufficient conditions for qualitative properties of infinite dimensional linear programing problems such as solvability, duality, and complementary slackness conditions are studied in this article. As illustrations for the results, we investigate the parametric version of Gale’s example.     

The co-production approach to service: a theoretical background

The paper develops a theoretical background on the co-production approach as an extension of operations management principles, in which co-production function assumes well-defined functional form with the input presence of both firm and customers. The co-production approach not only views a customer as a co-producer, but also conducts strategic trade-offs between a firm and customers in service systems. Moreover, the value and the process of value co-creation are also explored under the co-production approach. The experimental study with a hypothetical service system indicates that the co-production function is feasible under economic and institutional considerations, and the co-production approach generalizes both the firm approach and the customer approach. Furthermore, the co-production approach creates many rich opportunities for future research on service operations management.     

A splitting algorithm for equilibrium problem given by the difference of two bifunctions

In this paper, we introduce a splitting algorithm for solving equilibrium problems given by the difference of two bifunctions in a real Hilbert space. Under suitable assumptions on component bifunctions, we prove strong convergence of the proposed algorithm. In contrast to most existing projection-type methods for equilibrium problems, our algorithm does not require any convexity or monotonicity conditions on the resulting bifunction. Some numerical experiments and comparisons are given to illustrate the efficiency of the proposed algorithm.     

Three-lobed shape bifurcation of rotating liquid drops

The evolution of axisymmetric equilibrium shapes of a rigidly rotating liquid drop can be extended beyond the 2-lobed shape bifurcation point if the rotating drop is driven in the n = 2 axisymmetric shape oscillation (perturbation), where n is the mode of oscillation. A reason for the extended stability of the perturbed rotating drop is that the inertia of the driven axisymmetric shape oscillation suppresses growth of a natural nonaxisymmetric shape fluctuation which leads to the 2-lobed shape bifurcation. The axisymmetric shape of the drop eventually bifurcates into either a 2- or a 3-lobed shape at a higher bifurcation point which is asserted to be the 3-lobed shape bifurcation point.