Solution- and bound-state conformational study of N,N',N"-triacetyl chitotriose and other analogous potential inhibitors of hevamine: application of trNOESY and STD NMR spectroscopy

The solution-state conformations of N,N',N"-triacetyl chitotriose (1) and other potential chitinase inhibitors 2-4 were studied using a combination of NMR spectroscopy (NOESY) and molecular mechanics calculations. Determination solely of the global energy minimum conformation was found to be insufficient for an agreement with the NMR results. An appropriate consistency between the NMR experimental data and theoretical calculations was only reached by assessing the structures as population-weighted average conformers based on Boltzmann distributions derived from the calculated relative energies. Analogies, but also particular differences, between the synthetic compounds 2-4 and the naturally-occurring N,N',N"-triacetyl chitotriose were found. Furthermore, the conformation of compounds 1 and 2 when bound to hevamine was also studied using transferred NOESY experiments and the binding process was found to impart a level of conformational restriction on the ligands. The preferred conformation as determined for 1 in the bound state to hevamine belonged to one of the conformational families found for the compound when free in solution, although full characterisation of the bound-state conformations was impeded due to severe signal overlap. Saturation transfer difference NMR experiments were also employed to analyse the binding epitopes of the bound compounds. We thus determined that it is mainly the acetyl amido groups of the trisaccharide and the heterocyclic moiety which are in close contact with hevamine.     

Polarized light-scattering measurements of dielectric spheres upon a silicon surface

The polarization of light scattered into directions out of the plane of incidence by polystyrene latex spheres upon a silicon substrate was measured for p -polarized incident light. The experimental data show good agreement with theoretical predictions for three sizes of spheres. These results demonstrate that the polarization of light scattered by particles can be used to determine the size of particulate contaminants on silicon wafers. Theoretical models, based on successive degrees of approximation, indicate that the mean distance of a particle from the surface is the primary determinant of the scattered light polarization for small out-of-plane scattering angles.     

On the inventory model with variable lead time and price–quantity discount

In this paper, we propose a mixed integer optimization approach for solving the inventory problem with variable lead time, crashing cost, and price–quantity discount. A linear programming relaxation based on piecewise linearization techniques is derived for the problem. It first converts non-linear terms into the sum of absolute terms, which are then linearized by goal programming techniques and linearization approaches. The proposed method can eliminate the complicated multiple-step solution process used in the traditional inventory models. In addition, the proposed model allows constraints to be added by the inventory decision-maker as deemed appropriate in real-world situations.     

The [NiFe]-hydrogenase of the cyanobacterium Synechocystis sp. PCC 6803 works bidirectionally with a bias to H2 production

Protein film electrochemistry (PFE) was utilized to characterize the catalytic activity and oxidative inactivation of a bidirectional [NiFe]-hydrogenase (HoxEFUYH) from the cyanobacterium Synechocystis sp. PCC 6803. PFE provides precise control of the redox potential of the adsorbed enzyme so that its activity can be monitored under changing experimental conditions as current. The properties of HoxEFUYH are different from those of both the standard uptake and the "oxygen-tolerant" [NiFe]-hydrogenases. First, HoxEFUYH is biased toward proton reduction as opposed to hydrogen oxidation. Second, despite being expressed under aerobic conditions in vivo, HoxEFUYH is clearly not oxygen-tolerant. Aerobic inactivation of catalytic hydrogen oxidation by HoxEFUYH is total and nearly instantaneous, producing two inactive states. However, unlike the Ni-A and Ni-B inactive states of standard [NiFe]-hydrogenases, both of these states are quickly (<90 s) reactivated by removal of oxygen and exposure to reducing conditions. Third, proton reduction continues at 25-50% of the maximal rate in the presence of 1% oxygen. Whereas most previously characterized [NiFe]-hydrogenases seem to be preferential hydrogen oxidizing catalysts, the cyanobacterial enzyme works effectively in both directions. This unusual catalytic bias as well as the ability to be quickly reactivated may be essential to fulfilling the physiological role in cyanobacteria, organisms expected to experience swings in cellular reduction potential as they switch between aerobic conditions in the light and dark anaerobic conditions. Our results suggest that the uptake [NiFe]-hydrogenases alone are not representative of the catalytic diversity of [NiFe]-hydrogenases, and the bidirectional heteromultimeric enzymes may serve as valuable models to understand the diverse mechanisms of tuning the reactivity of the hydrogen activating site.     

Time aggregation effect on the correlation coefficient: added-systematically sampled framework

The aggregation of financial and economic time series occurs in a number of ways. Temporal aggregation or systematic sampling is the commonly used approach. In this paper, we investigate the time interval effect of multiple regression models in which the variables are additive or systematically sampled. The correlation coefficient changes with the selected time interval when one is additive and the other is systematically sampled. It is shown that the squared correlation coefficient decreases monotonically as the differencing interval increases, approaching zero in the limit. When two random variables are both added or systematically sampled, the correlation coefficient is invariant with time and equal to the one-period values. We find that the partial regression and correlation coefficients between two additive or systematically sampled variables approach one-period values as n increases. When one of the variables is systematically sampled, they will approach zero in the limit. The time interval for the association analyses between variables is not selected arbitrarily or the statistical results are likely affected.     

Luminescence of an M center in ZnS?

Selected, differently doped and annealed cubic ZnS monocrystals exhibit a structured luminescence in the spectral region between 815 and 1150 nm. At 4 K more than 70 lines with typical linewidths of only 3–5 cm^?1 could be resolved. The influence of temperature, of magnetic fields up to B = 10T, and of irradiation with additional light were studied, and the excitation spectrum was recorded. The experiments indicate for the luminescence center a three-fold excited state and a singlet ground state with a strong phonon coupling, and allow the determination of the position of the involved electronic levels between valence band and conduction band. The results can be explained satisfactorily under the assumption that the center of luminescence consists of two adjacent F⁺ centers, the so-called M center. The present work marks the first time that any such center has been found in a II–VI compound.     

Tomography of injection and acceleration of monoenergetic electrons in a laser-wakefield accelerator

A tomographic diagnosis method was developed to systematically resolve the injection and acceleration processes of a monoenergetic electron beam in a laser-wakefield accelerator. It was found that all the monoenergetic electrons are injected at the same location in the plasma column and accelerated from 5 to 55 MeV energy in 200 microm distance. This is a direct measurement of the real acceleration gradient in a laser-wakefield accelerator, and the experimental data are consistent with the model of transverse wave breaking and beam loading for monoenergetic electron injection.     

Design and characterization of a functional library for NMR screening against novel protein targets

In the past few years, NMR has been extensively utilized as a screening tool for drug discovery using various types of compound libraries. The designs of NMR specific chemical libraries that utilize a fragment-based approach based on drug-like characteristics have been previously reported. In this article, a new type of compound library will be described that focuses on aiding in the functional annotation of novel proteins that have been identified from various ongoing genomics efforts. The NMR functional chemical library is comprised of small molecules with known biological activity such as: co-factors, inhibitors, metabolites and substrates. This functional library was developed through an extensive manual effort of mining several databases based on known ligand interactions with protein systems. In order to increase the efficiency of screening the NMR functional library, the compounds are screened as mixtures of 3-4 compounds that avoids the need to deconvolute positive hits by maintaining a unique NMR resonance and function for each compound in the mixture. The functional library has been used in the identification of general biological function of hypothetical proteins identified from the Protein Structure Initiative.