Free energy perturbation study on a Trp-binding mutant (Ser88 ->Cys) of the trp-repressor

The Ser⁸⁸Cys mutant of the trp-repressor showed a lower affinityfor the corepressor than the wild-type repressor [G = 1.7 ±0.3 kcal/mol, Chou and Matthews (1989) J. Biol. Chem., 264,18314–18319].A molecular dynamics/free energy cycle perturbation study wasperformed to understand the origin of the decreased affinity.A value (G = 1.58 ± 0.28 kcal/mol) comparable with theexperimental value was obtained by the simulation. Free energycomponent analysis revealed that destabilization of the vander Waals interaction between Ser⁸⁸ and Trp¹⁰⁹ (corepressor)mainly contributed to the decreased affinity of the mutant.The rotational transition of the hydroxyl (sulfhydryl) groupof Ser⁸⁸ (Cys⁸⁸) during the simulations affected the contributionsof Arg⁸⁴ and water to the free energy change in the aporepressorand those of Arg⁸⁴ and Trp ¹⁰⁹ to that in the holorepressor.However, the contributions from different residues compensatedeach other, and the total free energy changes were almost invariablein the various simulations.     

Melt viscosity and flow birefringence of polycarbonate

Melt viscosity and flow birefringence of bisphenol A-type polycarbonate were measured and analyzed by the application of rubber-like photoelastic theory. The melt viscosity in the Newtonian flow region increased with the molecular weight to the power of 3.4. In polycarbonate, the shear stress of the Newtonian flow region was to 10⁶ dyn/cm², whereas in PMMA it was at most 3 = 10⁵ dyn/cm². The flow birefringence δn has a linear relation with shear stress S, that is δn = 5.7 × 10^?10 S. The principal polarization difference of flow unit α₁ – α₂ was 1.62 × 10^?23 cm³, which was obtained by the application of the rubber-like elastic theory. In PMMA, it was 3.9 = 10^?25 cm³; about 1/40 of that was polycarbonate. The anisotropy of polarizability of the flow unit of polycarbonate was also about 40 times larger than that of PMMA. So the anisotropy reflected the large flow birefringence of the polycarbonate.     

Shear-rate dependence of first normal stress difference of poly(isoprene-b-styrene) in solution near the order-disorder transition temperature

Viscoelastic properties of poly(isoprene-b-styrene) in dioctylphthalate under steady shear flow were measured near the order—disorder transition temperature. In ordered states, first normal stress difference N₁ is proportional to shear rate at low region, but becomes proportional to at the high region, similar to the N₁ behaviour of polymer blends undergoing shear-induced homogenization. Because the existence of microdomains was confirmed at the high region by the flow birefringence method, it is concluded that the above N₁ behaviour is not caused by shear-induced homogenization, but is probably caused by the shear-induced alignment of the microdomain structure.     

Determination of fatty acid composition by gas chromatography: II. Analysis with use of flame ionization detector

In this study known mixtures of four or five fatty acid methyl esters were analyzed collaboratively by gas chromatography with flame ionization detectors. The experimental data was treated statistically to examine inter- and intralaboratory scattering. More-over the effect of the use of correction factors was investigated. Even if only the specific analytical values that scattered a little were chosen, the averages of such values did not always approach the actual values. In some laboratories a sort of regularity was observed in the deviation of analytical values from real values throughout the analyses of four samples. The application of correction factors to the analytical values obtained by these laboratories resulted in a considerable decrease of interlaboratory scattering and deviation from the real values. When a constant amount of sample was injected, intralaboratory scattering was decreased, whereas interlaboratory scattering was not. Injection of large sample sizes caused deviation. From this collaborative study it was recommended that 0.5–1.0 μl of 20% solution be injected. Presented at the JOCS-AOCS Joint Meeting, Los Angeles, April 1972.     

Application of the Solvothermal Process in the Synthesis of High-performance Ag/γ-Al_2O_3 Catalysts

1 INTRODUCTION Since Cu-ZSM-5 was reported as an effective catalyst for the selective catalytic reduction (SCR) of NO by hydrocarbons in the presence of excess oxygen, the SCR of NOx has received much attention as a kind of potential technology for cleaning NOx in various oxygen-rich exhausts of diesel engine, lean burning gasoline engine and gas engine. Although a number of catalysts have been tested, to date, it still seems to be difficult to find a catalyst that is completely suit…     

Phase evolution and <110>-orientation mechanism in RTGG-processed BaTiO3 ceramics with electrical properties

The <110>-oriented BaTiO₃ ceramics were fabricated using BaCO₃ matrix and H_1.08Ti_1.73O₄.nH₂O (HTO) template particles, and the mechanism of BaTiO₃ phase formation was investigated. The dielectric, ferroelectric, and piezoelectric properties were also investigated. The transformation of the HTO phase into the TiO₂ bronze or TiO₂ (B) phase was observed at 600°C, where the BaTiO₃ nucleation was accompanied by the formation of a Ba₂TiO₄ phase. The TiO₂ phase reacted with the Ba₂TiO₄ phase at 800°C to give a BaTiO₃ phase, whereas its reaction with the BaTiO₃ resulted in the formation of BaTi₂O₅ phase that got decomposed into BaTiO₃ and Ba₆Ti₁₇O₄₀ phase at sintering temperature ≥1300°C. Sintering with samples’ embedding in BaTiO₃ powders prevented the formation of the Ba₆Ti₁₇O₄₀ secondary phase. The crystallographic orientation along the <110> direction (F₁₁₀) was developed by the epitaxial grain growth mechanism. In addition to the contribution of the grain-size increment for enhancing the F₁₁₀, the preservation of the platelike structure was also found to have a significant impact. The ceramics prepared by the embedded sintering (grain size ≈12.4 µm and F₁₁₀ = 83%) exhibited the room-temperature dielectric constant of 1708 and piezoelectric strain constant of 445 pm/V, which are higher than those of the BaTiO₃ ceramics with randomly oriented grains.     

Measurement of self-diffusion coefficients in Li ionic conductors by using the short-lived radiotracer of 8Li

For the effective use of short-lived radioactive beams, soon to be available at the Tokai Radioactive Ion Accelerator Complex, the authors have developed a radiotracer method for diffusion studies in solids. The experimental test was performed by the measurement of the diffusion coefficients of Li in a sample of the compound βLiAl using an α-emitting radiotracer of ⁸Li (T_1/2=0.84 s). It was found that the time-dependent yields of the α particles from the diffusing ⁸Li that was initially implanted in the sample could be used as a measure of the diffusivity of the tracer in a nondestructive way. The method was applied to measure the self-diffusion coefficients of Li in βLiGa, and for investigating how the Li diffusion in the Li ionic conductors is affected by the concentration of atomic defects (i.e., the existence of the atomic vacancies of Li and the defects in Ga sites that are replaced by Li).     

Dynamic hybridization of MILES and RANS for predicting airfoil stall

Hybridization comprised of an algebraic turbulence model based on the Reynolds average Navier-Stokes (RANS) equations with a monotonically integrated large eddy simulation (MILES) is proposed to simulate transient fluid motion during separation and vortex shedding at high Reynolds numbers. The proposed hybridization utilizes the Baldwin-Lomax model with the Degani-Schiff modification as the RANS model in the near-wall region and a MILES far from the wall. Although the hybridization is assumed to be a MILES with wall modeling, the transition line between the RANS and the MILES modes is determined by the turbulent intensity that is dominated by the large eddies in the grid-scale. This hybrid model is applied to the flows past three different types of airfoils (NACA63₃-018, NACA63₁-012 and NACA64A-006) near stall, at a chord Reynolds number of Re = 5.8 × 10⁶. These airfoils are classified as trailing-edge-stall, leading-edge-stall and thin-airfoil-stall airfoils, respectively. The computed results are compared with wind tunnel experiments. The hybrid model successfully demonstrates accurate stall angle and surface pressure distribution predictions near the stall for each type of airfoil. The airfoil simulation results confirmed that the hybrid model provides a better prediction than the RANS model for unsteady turbulent flows with separation and vortex shedding simulations.     

Quantitative imaging of Young's modulus of solids: a contact-mechanics study

We developed equipment and methods for measuring quantitatively the local Young's modulus of solids. It consists of an electrodeless langasite oscillator and line antennas, and oscillator vibrations are generated and detected contactlessly. A constant biasing force results from oscillator mass and is independent of surface roughness. The effect of material anisotropy on the measured stiffness is theoretically discussed for studying the limitation of the quantitative measurement. The microscopy has been applied to polycrystalline copper, and the measured modulus is compared to calculations based on electron-backscatter-diffraction measurements. Also, we applied it to a duplex stainless steel and an embedded silicon-carbide fiber. The results reveal textured regions, defects with high sensitivity, and even stiffness distribution in a single grain.