Metal-Coated Fullerenes C60Mn: Calculations for M = Be,Mg, Al AND n = 12, 20, 32

Abstract

Semiempirical quantum-chemical PM3 calculations are reported for a relatively new class of exohedral metallo-fullerenes - metal-coated or metal-covered fullerenes: C₆₀M_n. The exohedral species were recently observed, however, their geometrical and electronic structure is not known yet. In this paper, relatively-even metal-atom distributions over the fullerene rings are considered - such regular forms are computed for M= Be, Mg, Al. Three selected stoichiometrics are treated: C₆₀M₁₂, C₆₀M₂₀, and C₆₀M₃₂. The stoichiometrics correspond to the location of the metal atoms above the twelve pentagons, above the twenty hexagons, and above each of the thirty two rings of C₆₀ This interesting arrangement over the rings is possible only for some types of atoms, while other elements are localized above bonds or atoms, or inside the cage, or even react and destroy the cage. Other limitation comes from the parametrization of the computational methods - the computations are performed with the PM3 semiempirical method and metal-layer atomization heats are used as a stability measure. Structural characteristics are presented, too. Considerable reductions of the cage symmetry are reported and their relationships to Jahn-Teller effect are discussed, too (no case of the icosahedral symmetry is found).     

Interactions of Monosodium Glutamate and Sodium Chloride on Saltiness and Palatability of a Clear Soup

The sensory interactions of monosodium glutamate (MSG) and NaCl in a clear soup were examined by a sensory test, by a response-surface method. The extents of saltiness and palatability were expressed by second order polynomials of the concentrations of MSG and NaCl added. The polynomials indicated that to provide an appropriate saltiness and the maximum palatability score, more NaCl was required in soup with a lower MSG concentration, and vice versa. It is recommended that when the amount of sodium in the soup must be restricted while retaining a high palatability score, the NaCl level should be reduced while adding an optimal MSG level.     

Water quality and growth of phytoplankton for the Yellow River estuary reservoirs—The nutrients release from reservoir sediments

Effects of nutrients released from sediments on eutrophication in lakes and reservoirs were not well known in China. In the test, the release conditions of nitrogen and phosphorus from the sediments were observed by batch experiment. The test results revealed that the content released is correlated to the initial content of organic matter in sediments. In the Gengjing area, when the water quality of waterway, grit chamber and reservoir were compared, the water quality of the waterway was the highest, and lowered in the order of the grit chamber and the reservoir. The grit chamber could get not only fine sand removal but also the organic substance, nitrogen, phosphorus and phytoplankton, therefore it is important to operate and maintain the grit chamber to preserve the water quality of the reservoir. Due to little organic substance in sediments, ammonium nitrogen and phosphorus weren’t released during the incubation. But from the absorptiometric turbidity unit (ATU) test results, although the release of ammonium concentration was very low, ammonium oxidizing and nitrite oxidizing bacteria existed in sediments.     

Effects of dietary α-lipoic acid enantiomers on hepatic fatty acid metabolism in rats

Effects of dietary α-lipoic acid enantiomers on hepatic and serum lipid concentrations and the activity and mRNA levels of enzymes involved in hepatic fatty acid metabolism were examined in rats. Rats were fed experimental diets containing 0 or 2.5 g/kg of α-lipoic acid enantiomers (a racemic mixture of R/S-, S- or R-α-lipoic acid) for 21 days. Various α-lipoic acid preparations decreased serum and liver concentrations of triacylglycerol, and also lowered serum concentrations of cholesterol and phospholipid and the concentration of cholesterol in the liver. α-Lipoic acid decreased the activity and mRNA levels of various hepatic lipogenic enzymes and also decreased the activities of carnitine acyltransferase and 3-ketoacyl-CoA thiolase and mRNA levels of carnitine palmitoyltransferase 1a involved in fatty acid oxidation in the liver; however, R- and S-enantiomers of α-lipoic acid as well as well as a racemic mixture of R/S-α-lipoic acid were indistinguishable in altering these indices for lipid metabolism.     

Percolated Network Structure Formation and Rheological Properties in Nylon 6/Clay Nanocomposites

To understand the effect of the percolated clay network structure formed by the exfoliated clay layers in nanocomposites, the clay network structure in nylon‐6‐based nanocomposites is characterized using TEM and FFT analyses. A MMT volume fraction between 0.013 and 0.014 is the percolation threshold for strong network formation. The volume spanning MMT network leads to a very high flow activation energy as compared with that of neat nylon 6, resulting in the pseudo‐solid like response under molten state in N6CNs. A canonical NVT‐MD simulation was conducted in the system made up by nylon 6 molecules/Si(OH)₄ molecules. The formation of the strong interfacial interaction between nylon 6 molecules and Si(OH)₄ molecules induced by OH groups is suggested.

     

Tank模型及其在边坡水位预测中的应用

 Tank模型可以模拟非线性的降雨–地下水运移过程,并且能迅速得到解答。基于现有的单列tank模型,提出新的复合水箱模型。由于新模型参数超过20个,应用传统优化算法难以快速找到最优解,一种新的启发式自搜索算法(变维数搜索算法)被引入并改进后用于模型最优解的寻找。变维数搜索算法能够根据搜索进程的变化自动改变搜索维数并且快速找到最优解。27个参数的复合tank模型被应用于日本国道九号线的一个边坡,计算结果表明：变维数搜索算法能够在10 min左右找到合适的最优解;降雨过程复合tank模型计算的地下水位变化和观测值非常接近。最后通过和有限单元法计算结果的比较表明,有限单元法的计算结果受地质渗透特性的影响很大,而复合tank模型不存在这种问题。工程实例计算表明,该方法和监测结果比较一致,但其适应性更强,特别适用于没有进行足够地质结构探查的边坡。它能够快速反映降雨过程中地下水位的运移过程,可以推广使用。     

Difference of histology and elemental composition of the cervical enamels among human permanent teeth

The purpose of this study is to clarify the difference of histology and elemental composition of the cervical enamels among the human permanent teeth. The re-ground surfaces at the cervical enamels of them were observed under scanning electron microscopy (SEM). The contents of seven elements were analyzed quantitatively with electron probe microanalyzer (EPMA). The widths of the rod sections at the cervical enamels were larger than those at the cuspal enamels. The rod sections at the mesial cervical enamels in the incisors were more obscure and more decayed by acid solution than those in the premolars and molars. The calcium and phosphorus contents of the cervical enamels were significantly lower than those of the cuspal enamels. The carbon content of the cervical enamels was significantly higher than that of the cuspal enamels. The calcium and phosphorus contents of the cervical enamels were the significantly highest in the premolars. The carbon and sodium contents of the cervical enamels were significantly highest in the premolars. It is thought that the calcification level is lower, while the content of organic matter is higher at the cervical enamels than those at the cuspal enamels. It is considered that the sodium causes high calcification.     

Functional and Structural Insights into Human PPARα/δ/γ Subtype Selectivity of Bezafibrate,Fenofibric Acid,and Pemafibrate

Among the agonists against three peroxisome proliferator-activated receptor (PPAR) subtypes, those against PPARα (fibrates) and PPARγ (glitazones) are currently used to treat dyslipidemia and type 2 diabetes, respectively, whereas PPARδ agonists are expected to be the next-generation metabolic disease drug. In addition, some dual/pan PPAR agonists are currently being investigated via clinical trials as one of the first curative drugs against nonalcoholic fatty liver disease (NAFLD). Because PPARα/δ/γ share considerable amino acid identity and three-dimensional structures, especially in ligand-binding domains (LBDs), clinically approved fibrates, such as bezafibrate, fenofibric acid, and pemafibrate, could also act on PPARδ/γ when used as anti-NAFLD drugs. Therefore, this study examined their PPARα/δ/γ selectivity using three independent assays—a dual luciferase-based GAL4 transactivation assay for COS-7 cells, time-resolved fluorescence resonance energy transfer-based coactivator recruitment assay, and circular dichroism spectroscopy-based thermostability assay. Although the efficacy and efficiency highly varied between agonists, assay types, and PPAR subtypes, the three fibrates, except fenofibric acid that did not affect PPARδ-mediated transactivation and coactivator recruitment, activated all PPAR subtypes in those assays. Furthermore, we aimed to obtain cocrystal structures of PPARδ/γ-LBD and the three fibrates via X-ray diffraction and versatile crystallization methods, which we recently used to obtain 34 structures of PPARα-LBD cocrystallized with 17 ligands, including the fibrates. We herein reveal five novel high-resolution structures of PPARδ/γ–bezafibrate, PPARγ–fenofibric acid, and PPARδ/γ–pemafibrate, thereby providing the molecular basis for their application beyond dyslipidemia treatment.     

Comprehensive Analysis of Oligo/Polysialylglycoconjugates in Cancer Cell Lines

In cancer cells, cell-surface sialylation is altered, including a change in oligo/polysialic acid (oligo/polySia) structures. Since they are unique and rarely expressed in normal cells, oligo/polySia structures may serve as promising novel biomarkers and targets for therapies. For the diagnosis and treatment of the disease, a precise understanding of the oligo/polySia structures in cancer cells is necessary. In this study, flow cytometric analysis and gene expression datasets were obtained from sixteen different cancer cell lines. These datasets demonstrated the ability to predict glycan structures and their sialylation status. Our results also revealed that sialylation patterns are unique to each cancer cell line. Thus, we can suggest promising combinations of antibody and cancer cell for glycan prediction. However, the precise prediction of minor glycans need to be further explored.     

Hematopoietic–Mesenchymal Signals Regulate the Properties of Mesenchymal Stem Cells

It is well known that the properties of hematopoietic stem/progenitor cells (HSCs), such as their self-renewal ability and multipotency, are maintained through interactions with mesenchymal stem/stromal cells (MSCs). MSCs are rare cells that are present in the bone marrow and are useful for clinical applications due to their functional ability. To obtain the necessary number of cells, MSCs must be cultured to expand, but this causes a remarkable decrease in stem cell properties, such as multipotency and proliferation ability. In this study, we show that the c-Mpl signal, which is related to the maintenance of hematopoietic stem cells, has an important effect on the proliferation and differentiation ability of MSCs. Utilizing a co-culture system comprising MSCs and HSCs, it is suggested that signaling from hematopoietic cells to MSCs supports cell proliferation. Interestingly, the enhanced proliferation ability of the HSCs was decreased in c-Mpl knock-out HSCs (c-Mpl-KO). In addition, the MSCs co-cultured with c-Mpl-KO HSCs had reduced MSC marker expression (PDGFRa and Sca-1) compared to the MSCs co-cultured with c-Mpl-wild-type HSCs. These results suggest that a hematopoietic–mesenchymal signal exists, and that the state of the HSCs is important for the stability of MSC properties.