Motion of an antiviral compound in a rhinovirus capsid under rotational symmetry boundary conditions

A molecular dynamics (MD) simulation of a complex of a rhinovirus protein shell referred to as a "capsid" and an anti-rhinovirus drug, WIN52084s, was performed under the rotational symmetry boundary conditions. For the simulation, the energy parameters of WIN52084s in all-atom approximations were determined by ab initio calculations using a 6-31G* basis set and the two-conformational two-stage restricted electrostatic potential fit method. The motion of WIN52084s and the capsid was focused on in the analysis of the trajectory of the simulation. The root mean square deviations of WIN52084s from the X-ray structure were decomposed to conformational, translational, and rotational components. The translation was further decomposed to radial, longitudinal, and lateral components. The conformation of WIN52084s was rigid, but moving in the pocket. The easiest path of motion for WlN52084s was on the longitudinal line, providing a track for the binding process required of the anti-rhinovirus drug to enter the pocket. The conformation of the pocket was also preserved in the simulation, although the position of the pocket in the capsid fluctuated in the lateral and radial directions.     

Effect of anisotropic scattering in neutronics analysis of BWR assembly

The anisotropic scattering effect to keff is studied for UO₂ and MOX fueled BWR assemblies. The anisotropic scattering effect increases the assembly k_∞ by 0.44% Δk for the UO₂ assembly with 0% void fraction, and by 0.21% Δk for the MOX assembly with 0% void fraction. This is because the anisotropic scattering effect flattens the intra-assembly thermal flux, and the absorption rate in the surrounding water gap is decreased, but the absorption rates in the MOX fuel rods are increased compared to the UO₂ rods. Therefore, the total decrease in absorption rates in the UO₂ assembly is relatively large, and the k_∞ is increased in the UO₂ assembly. The dependence of the anisotropic scattering effect on the void fraction is investigated, and the significant difference of 0.62% Δk/k is found for the 0% and the 80% void fractions. The BWR assemblies with Gd rods are also considered. Furthermore, the usefulness of the transport cross section is investigated, and it is found that the transport cross section gives reasonable anisotropic scattering effect, though not satisfactory.     

Grain-growth-inhibiting effects of primary inclusion particles of ZrO2 and MgO in Fe-10 mass pct Ni alloy

Grain-growth inhibition in an Fe-10 mass pct Ni alloy, which was continuously cooled from a melt, was studied at 1673 K in the presence of primary deoxidation products of ZrO₂ or MgO particles. The mean grain size and grain-size distribution in a cross section were measured as a function of holding time for up to 240 minutes. The grain growth was strongly inhibited by the inclusion particles and was influenced by the dissolved Zr. In the Zr deoxidation, the number of particles per unit area (N _A) ranged from 80 to 650 mm⁻², the ZrO₂ particle size ( ) varied from 1.1 to 1.6 μm, and the dissolved Zr level was below 1800 mass ppm. In the Mg deoxidation, the particle-number density was 90 to 270 mm⁻², the MgO particle size was 1.1 to 1.7 μm, and the dissolved Mg level was below 20 mass ppm. In a logarithmic plot of the ratio of limiting mean grain diameter ( ) to the mean particle diameter ( ) against the volume fraction of particles (f _V), both the value for a given f _V value, which ranged from 0.014 to 0.074 pct, and the slope were significantly lower than that predicted from the two-dimensional relation =(4/π) · f _V ^/−1 , i.e., Zener’s limit. This discrepancy is discussed in light of the fraction of particles at the grain boundaries measured experimentally. Normal grain growth was confirmed from the grain-size distribution observed as a function of holding time, which was best described by the log-normal distribution.     

Measurement and correlation of mutual diffusion coefficients for styrene-butadiene rubber(SBR)-n-nonane systems

The mutual diffusion coefficients for styrene-butadiene rubber(SBR)-n-nonane systems were measured using a sorption apparatus with a quartz spring at 100 and 130°C for mass fractions of n-nonane ranging from 0 to 0.16. The mutual diffusion coefficients were correlated with good agreement by the free-volume theory.     

Comparison of the lymphatic transport of radiolabeled 1,3-dioleoylglycerol and trioleoylglycerol in rats

It has been reported that, compared with TAG, DAG suppresses postprandial hypertriacylglycerolemia and reduces visceral fat levels in experimental animals and humans. To clarify the mechanism responsible for these beneficial effects, we compared the lymphatic transport of 1,3-DAG, a major isomer of DAG, and TAG in rats. Male SD rats, after insertion of a cannula into the thoracic duct, were given 1,3-di[1-¹⁴C]oleoylglycerol or tri[1-¹⁴C]oleoylglycerol via a stomach tube. The 24-h receovery of the radioactivity from 1,3-di[¹⁴C]oleoylglycerol in the lymph was slightly but significantly lower than that from tri[¹⁴C]oleoylglycerol (81.3±1.0 vs. 86.5±1.2%, respectively). However, in the first 1-h interval after administration, the recovery of radioactivity from 1,3-dioleoylglycerol was almost half of that from trioleoylglycerol (17.5±2.0 vs. 31.1±1.4%). The amount of TAG and phospholipids secreted into the lymph was significantly lower 1 h after the administration of 1,3-dioleoylglycerol compared with that after the administration of trioleoylglycerol. More than 90% of the radioactivity recovered in the lymph in the first 3 h was distributed in the TAG fraction for both 1,3-dioleoylglycerol and trioleoylglycerol. These results suggest that slower lymphatic transport of 1,3-DAG compared with TAG could be a factor in the suppression of postprandial hypertriacylglycerolemia. The possibility that the slower lymphatic transport of DAG contributes to the antiobesity action observed in the feeding of 1,3-DAG cannot be excluded.     

Simulation of characteristics of a SiO2/c-axis-oriented LiNbO3/diamond surface acoustic wave

High-frequency surface acoustic wave (SAW) devices based on diamond that have been realized to date utilize c-axis-oriented ZnO as the piezoelectric thin film. This material, with SiO2 overlay, shows excellent characteristics of a high phase velocity of over 10,000 m/s and a zero temperature coefficient, and it has been successfully applied to high-frequency SAW filters and resonators. To expand on materials used on diamond, the theoretical calculation has been carried out for LiNbO3/diamond, and a high electromechanical coupling coefficient up to 9.0% is expected. In this work, the characteristics of SiO2/LiNbO3/diamond were studied by computer simulation, emphasizing a zero temperature coefficient with a high coupling coefficient. Calculations are carried out for the phase velocity, the electromechanical coupling coefficient, and the temperature coefficient of the Rayleigh wave and its higher mode Sezawa wave. As a result, SiO2/IDT/LiNbO3/diamond is found to offer a zero temperature coefficient with a very high coupling coefficient up to 10.1% in conjunction with a high phase velocity of 12,100 m/s.     

Optical topography: practical problems and new applications

We will briefly review the present status of optical topography and then discuss the method of improving practicality, i.e., the signal-to-noise (S/N) ratio and the spatial resolution in observations of higher-order brain functions. The optimum wavelength pair improved the S/N ratio sixfold for deoxyhemoglobin, and new configurations of light irradiation and detection positions doubled the spatial resolution. We also report on developing application fields of optical topography. This modality will bridge the gap between natural sciences, neuroscience, and pedagogy, and show actual real-time brain activity.     

Chemicofunctional membrane for integrated chemical processes on a microchip

Here we report a design and synthesis of a chemically functional polymer membrane by an interfacial polycondensation reaction and multilayer flow inside a microchannel. Single and parallel dual-membrane structures are successfully prepared by using organic/aqueous two-layer flow and organic/aqueous/organic three-layer flow inside the microchannel followed by an interfacial polycondensation reaction. By using the inner-channel membrane, permeation of ammonia species through the inner-channel membrane is successfully achieved. Furthermore, horseradish peroxidase is immobilized on one side of the membrane surface to integrate the chemical transform function onto the inner-channel membrane. Here substrate permeation through the membrane and subsequent chemical transformation at the membrane surface are realized. The polymer membrane prepared inside the microchannel has an important role in ensuring stable contact of different phases such as gas/liquid or liquid/ liquid and the permeation of chemical species through the membrane. Furthermore, membrane surface modification chemistry allows chemical transformation of permeated chemical species. These methods are expected to lead to development of complicated and sophisticated chemical systems involving membrane permeation and chemical reactions.     

Preparation of porous sheet composite impregnated with TiO<Subscript>2</Subscript> photocatalyst by a papermaking technique

Titanium dioxide (TiO₂) powder-containing sheet composites, called TiO₂ sheet, were prepared by a papermaking technique, and their photocatalytic efficiency was investigated. The TiO₂ powders were homogeneously scattered over the fiber-mix networks tailored within the catalyst sheet. Under UV irradiation, the TiO₂ paper could decompose p-hydroxyacetophenone (p-HAP), although the degradation efficiency by the TiO₂ sheet was lower than that by the TiO₂ powder. Scanning electron microscopy revealed that coverage of the TiO₂ particles inside the sheet by alumina binder which was used to improve the sheet strength caused the deterioration of the photocatalytic performance. Internal addition of alumina binder made the TiO₂ sheet porous and such a TiO₂ sheet exhibited high photocatalytic performance equivalent to that of TiO₂ powder. The porous structure of TiO₂ sheet might contribute to effective transport of p-HAP to the surface of TiO₂ particles inside the sheet, resulting in high degradation performance. In addition, TiO₂ sheet prepared using TiO₂ sol showed higher photocatalytic efficiency than TiO₂ powder and it was indicated that the porous sheet structure might provide suitable conditions for TiO₂ catalysis for photodecomposition.     

Preparation of carbon microparticle assemblies from phenolic resin using an inverse opal templating method

Three-dimensionally (3D) well-ordered carbon microparticle assemblies with different particle morphologies were fabricated by infiltration of phenolic resin solution into SiO₂ inverse opal structures and subsequent carbonization. The effect of the phenolic resin solution concentration and the carbonization temperature on the morphology of the fabricated carbon microparticles was investigated. At a carbonization temperature of 1000 °C, carbon microparticles with interlocked bridges were obtained when the concentration of phenolic resin solution is 40 wt% and hollow carbon microparticles with opened window channels were obtained at a concentration of 30–35 wt%. When the carbonization temperature was decreased to 500 °C, carbon microparticles with interlocked bridges also were observed, even when the phenolic resin concentration was 30 wt%. The structures and properties of the carbon microparticles and their assemblies were characterized using SEM, XRD, and N₂ adsorption.