Molecular dynamics model structures for the molten globule state of {alpha}-lactalbumin: aromatic residue clusters I and II

To model the molten globule structure of -lactalbumin, moleculardynamics (MD) simulations were carried out for the protein inexplicit water at high temperature. In these simulations, long-rangeCoulomb interactions were evaluated explicitly with an originalmethod (particle–particle and particle–cell: PPPC)to avoid artifacts caused by the cut-off. The MD simulationswere started from two initial conditions to verify that similarresults would be obtained. From the last 150 ps trajectoriesof the two MD simulations, two partially unfolded average structureswere obtained. These structures had the following common structuralfeatures which are characteristic of the molten globule state.The radii of gyration for these conformations were 7.4 and 9.6%larger than that of the native state. These values were almostthe same as the experimental value (9.6%) observed recentlyby small-angle X-ray scattering (Kataoka,M., Kuwajima,K., Tokunaga,F.and Goto,Y., 1997, Protein Sci., 6, 422–430). Furthermore,aromatic residues of clusters I and II in these structures werefar apart from each other except for Try103–Trp104. Thisresult is in good agreement with NMR experimental results forthe acid-denatured molten globule state (Alexandrescu et al.,1992, 1993); that is, NOE signals between the aromatic residueswere not observed, except for that of Try103–Trp104 inthe molten globule state. Other structural features of thesemodels for the molten globule state are discussed with referenceto native state structures.     

Reconstructing the World’s Museums

Virtual exploration tools for large indoor environments (e.g. museums) have so far been limited to either blueprint-style 2D maps that lack photo-realistic views of scenes, or ground-level image-to-image transitions, which are immersive but ill-suited for navigation. On the other hand, photorealistic aerial maps would be a useful navigational guide for large indoor environments, but it is impossible to directly acquire photographs covering a large indoor environment from aerial viewpoints. This paper presents a 3D reconstruction and visualization system for automatically producing clean and well-regularized texture-mapped 3D models for large indoor scenes, from ground-level photographs and 3D laser points. The key component is a new algorithm called “inverse constructive solid geometry (CSG)” for reconstructing a scene with a CSG representation consisting of volumetric primitives, which imposes powerful regularization constraints. We also propose several novel techniques to adjust the 3D model to make it suitable for rendering the 3D maps from aerial viewpoints. The visualization system enables users to easily browse a large-scale indoor environment from a bird’s-eye view, locate specific room interiors, fly into a place of interest, view immersive ground-level panorama views, and zoom out again, all with seamless 3D transitions. We demonstrate our system on various museums, including the Metropolitan Museum of Art in New York City—one of the largest art galleries in the world.     

Interfacial shear strength of C/C composites

Fiber-bundle push-out, single-fiber push-in, and single-fiber push-out tests were conducted in order to examine the applicability of these methods for determining the interfacial shear strength of carbon-carbon composites. The fiber-bundle push-out test resulted mostly in fractures along the fiber/matrix interface but created a small amount of fractures in the matrix. Hence, the evaluated strength was regarded as an approximate value. In order to precisely evaluate the interfacial strength, push-in and push-out tests for a single fiber were performed using a micro-Vickers indentation tester. In these tests, the load has to be placed within a target fiber, and the indentation should not extend to the matrix. This condition restricted the load that could be applied to a carbon fiber. Within this limit, a single carbon fiber could not be pushed-in. For the sake of load reduction, single-fiber push-out tests were conducted using thin specimens. The thickness appropriate for a single-fiber push-out specimen was estimated based on the interfacial shear strength obtained by the bundle push-out tests. Below this thickness, single-fiber push-out tests could be successfully performed.     

Properties of networks obtained by internal plasticization of epoxy resin with aromatic and aliphatic glycidyl compounds

In order to improve the fracture properties of p, p′-diaminodiphenylmethane-cured epoxy resin, various kinds of aromatic and aliphatic glycidyl compounds were investigated as a modifier at an amount of 30 wt %. Several compounds promoted the fracture toughness. In any glycidyl compounds, however, heat resistance was decreased by the modification. The dynamic mechanical properties of the modified epoxy resins were measured. The crosslinking density ρ was calculated from the theory of rubber elasticity, and the mechanical properties of the resins were discussed in regard to the crosslinking density. Tensile strength was scarcely affected by the crosslinking density. Elongation at break and Izod impact strength increased remarkably with decrease in crosslinking density. The fracture toughness K_Ic- increased with decrease in crosslinking density except at small ρ.     

Hydrogen adsorption and hydrogen evolution reaction on a polycrystalline Pt electrode studied by surface-enhanced infrared absorption spectroscopy

Hydrogen evolution reaction (HER) on a polycrystalline Pt electrode has been investigated in Ar-purged acids by surface-enhanced infrared absorption spectroscopy and electrochemical kinetic analysis (Tafel plot). A vibrational mode characteristic to H atom adsorbed at atop sites (terminal H) was observed at 2080-2095 cm⁻¹. This band appears at 0.1 V (RHE) and grows at more negative potentials in parallel to the increase in hydrogen evolution current. Good signal-to-noise ratio of the spectra enabled us to establish the quantitative relation between the band intensity (equivalently, coverage) of terminal H and the kinetics of HER, from which we conclude that terminal H atom is the reaction intermediate in HER and the recombination of two terminal H atoms is the rate-determining step. The quantitative analysis of the infrared data also revealed that the adsorption of terminal H follows the Frumkin isotherm with repulsive interaction.     

Characterization of styrene–methyl methacrylate–n-butyl acrylate terpolymers. II. Effects of sequence distribution on glass transition temperature

The effects of sequence distribution on the glass transition temperature (T_g) of the title terpolymers prepared by radical polymerization were studied. T_g was examined by thermomechanical analysis. The average diad concentrations, as estimation of sequence distributions were calculated from monomer reactivity ratios. A modified Gibbs–Dimarzio equation for binary copolymers was extended to terpolymers to explain the relation between observed T_g and average diad concentrations. The observed T_g showed good agreement with the calculated values determined by the extended equation.     

Thermal shock resistance of flat plastic integrated circuit packages

Flat packages (FPs) were formed from epoxy molding compounds with various physical properties using a transfer molding machine. The compounds were prepared by changing kinds and amounts of additives and addition methods. The thermal shock test was carried out by the following procedures. The plastic package was soaked alternately in liquid nitrogen (?196°) and in liquid solder (200°) in the cycle of 140s. The median life to crack initiation was defined to be the cycles when half of the specimens exhibited crack initiation. According to linear fracture mechanics, the following expression was obtained relating the median life N, thermal stress σ_t, and strength σ_b; N = C/σ·(σ_b/σ_t)^m. We found the linear relation between logarithm of Nσ and logarithm of σ_b/σ_t for various packages, and estimated the values of C and m as 5 × 10⁴ MPa² and 5.5, respectively. The value of m was the same as that obtained for a dual-in-line package.     

High temperature polymerization of propylene catalyzed by MgCl2‐supported Ziegler–Natta catalyst with various cocatalysts

Four cocatalysts, referred to as ethylaluminoxanes, were synthesized by the reaction between triethylaluminium (AIEt₃) and water under various molar ratios of H₂O/Al at ?78°C. Aluminoxanes were used as cocatalysts for a MgCl₂‐supported Ziegler–Natta catalyst for propylene polymerization at temperatures ranging from 70 to 100°C. When the polymerization was activated by AlEt₃, the activity as well as the molecular weight and isotacticity of the resulting polymer gradually dropped as the temperature varied from 70 to 100°C. When ethylaluminoxane was employed as the cocatalyst, good activity and high molecular weight and isotacticity were obtained at 100°C. Furthermore, when the cocatalyst varied from AlEt₃ to ethylaluminoxane, the atactic fraction and polymer fraction with moderate isotacticity decreased and the high isotactic fraction slightly increased, which indicated that the variation of the cocatalyst significantly affects the isospecificity of active sites. It was suggested that the reactivity of the Al‐Et group and the size of the cocatalyst were correlated to the performance of the Ziegler–Natta catalyst at different temperatures. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 100: 1978–1982, 2006     

The reaction of polypropylene with maleic anhydride

An addition reaction of maleic anhydride with polypropylene takes place in the presence of radical reagents or sunlight. The initial rate of the reaction was proportional to the concentration of polypropylene and maleic anhydride, and one-half power of the concentration of the radical reagents. The increase in the temperature from 80 to 120°C increased the rate of the reaction and di-cumyl peroxide was effective as a radical reagent for this reaction. Ionic crosslinked rubber-like polymers were obtained from the reaction of maleic polypropylene with some alkali metal compounds. They showed the characteristic absorption band due to ? COO^? in their infrared spectra.