Two new bioactive sesquiterpenes from the soft coral Sinularia sp

Two new sesquiterpenes, 1S*, 4R*, 5S*, 6R*, 7S*, 10S*-1(5), 6(7)-diepoxy-4-guaiol (1) and 1S*, 4S*, 5S*, 10R*-4,10-guaianediol (2) have been isolated from the ethyl acetate soluble portion of the soft coral Sinularia sp., and their stereostructure were determined by spectroscopic methods and by X-ray single crystal analysis. Both compounds showed antioxidant and cytotoxic activities.     

Acidity of mesoporous MoO(x)/ZrO2 and WO(x)/ZrO2 materials: a combined solid-state NMR and theoretical calculation study

The acidity of mesoporous MoO(x)/ZrO2 and WO(x)/ZrO2 materials was studied in detail by multinuclear solid-state NMR techniques as well as DFT quantum chemical calculations. The 1H MAS NMR experiments clearly revealed the presence of two different types of strong Br?nsted acid sites on both MoO(x)/ZrO2 and WO(x)/ZrO2 mesoporous materials, which were able to prontonate adsorbed pyrine-d5 (resulting in 1H NMR signals at chemical shifts in the range 16-19 ppm) as well as adsorbed trimethylphosphine (giving rise to 31P NMR signal at ca. 0 ppm). The 13C NMR of adsorbed 2-(13)C-acetone indicated that the average Br?nsted acid strength of the two mesoporous materials was stronger than that of zeolite HZSM-5 but still weaker than that of 100% H2SO4, which was in good agreement with theoretical predictions. The quantum chemical calculations revealed the detailed structures of the two distinct types of Br?nsted acid sites formed on the mesoporous MoO(x)/ZrO2 and WO(x)/ZrO2. The existence of both monomer and oligomer Mo (or W) species containing a Mo-OH-Zr (or W-OH-Zr) bridging OH group was confirmed with the former having an acid strength close to zeolite HZSM-5, with the latter having an acid strength similar to sulfated zirconia. On the basis of our NMR experimental and theoretical calculation results, a possible mechanism was proposed for the formation of acid sites on these mesoporous materials.     

Oscillatory behavior of rare-gas atoms in SWCNT

In this paper, we have investigated both the process of rare-gas atoms (He, Ne, Ar, Kr, Xe) injected into single-wall carbon nanotube (SWNT) and the mechanical oscillatory behavior of rare-gas atoms sliding in a SWCNT by using molecular dynamics simulations. The minimal diameters of SWCNT to encapsulate rare-gas atoms are obtained, which are from 6.246 to 7.828 A. The threshold energies to encapsulate rare-gas atoms in SWCNT are also presented, which are less than 0.15 eV/atom. The oscillatory frequencies of the encapsulated atoms in zigzag SWCNT have been studied. The oscillatory frequencies are insensitive to the initial kinetic energy, but they are sensitive to the lengths and the radius of the tube, and they decrease as the length and the radius of the tube increases.     

Predicting O-glycosylation sites in mammalian proteins by using SVMs

O-glycosylation is one of the most important, frequent and complex post-translational modifications. This modification can activate and affect protein functions. Here, we present three support vector machines models based on physical properties, 0/1 system, and the system combining the above two features. The prediction accuracies of the three models have reached 0.82, 0.85 and 0.85, respectively. The accuracies of the three SVMs methods were evaluated by 'leave-one-out' cross validation. This approach provides a useful tool to help identify the O-glycosylation sites in mammalian proteins. An online prediction web server is available at http://www.biosino.org/Oglyc.     

Effects of Yb concentration on the spectroscopic properties of Yb: Y3Al5O12

Yb:YAG single crystals with Yb doping concentration 5.4, 16.3, 27.1, 53.6, and 100 at.% were grown by the Czochralski process. The effects of Yb concentration on the absorption spectra (190-1100 nm), fluorescence spectra under 940 nm and X-ray excitation were studied. The concentration quenching of fluorescence was observed when the Yb doping concentration reaches to as high as 27.1at.% for Yb:YAG. Under 940 nm excitation, the influence of the self-absorption at 969 and 1029 nm on the fluorescence spectra is not evident when the Yb doping concentration is as high as 27.1at.%. However, it can greatly change the shape of fluorescence spectra of Yb:YAG when the Yb doping concentration reaches to above 53.6 at.%.     

Further exploration of antimicrobial ketodihydronicotinic acid derivatives by multiple parallel syntheses

A synthetic reexamination of a series of ketodihydronicotinic acid class antibacterial agents was undertaken in an attempt to improve their therapeutic potential. A convenient new synthesis was developed involving hetero Diels-Alder chemistry producing 74 new analogs in a multiple parallel synthetic manner and these were examined in vitro for their antimicrobial potential. Several compounds demonstrated significant broad-spectrum activity against clinically derived bacterial strains but previously known 1-(2,4-difluorophenyl)-6-(4-dimethylaminophenyl)-4-pyridone-3-carboxylic acid (7) remained the most potent compound in this class. Cross-resistance with ciprofloxacin supported a commonality of mode of action. Permiabilization of Escherichia coli cells by polymyxin B significantly enhanced potency with these agents suggesting that poor cellular uptake was primarily responsible for the disappointing activity against bacteria that some of the analogs exhibited.     

Structural evolution of anionic silicon clusters SiN (20 <or= N <or= 45)

Results of a combined photoelectron spectroscopy and first-principles density-functional study of SiN- clusters in the size range 20 or= 20. For 28 相似文献   

Tc map and superconductivity of simple metals at high pressure

We calculate T_c map in region of weak electron–phonon coupling based on simple phonon spectrum. By using linear-response method and density functional theory, we calculate phonon spectra and Eliashberg functions of simple metals under pressure. Based on the evolutions of superconducting parameters of simple metals on the T_c map with increasing pressure, we find that there are two different responses to pressure for simple metals: (1) enhancing electron–phonon interaction λ such as for La and Li, (2) increasing phonon frequency such as for Pb, Pt. The λ threshold effect is found, which origins from the competition between electron–phonon interaction and electron–electron Coulomb interaction and is the reason why T_c of most superconductors of simple metals are higher than 0.1 K.     

用双波长可见光谱法快速测定半纤维素提取液中糖的含量

传统的Douglas比色法(间苯三酚-冰醋酸显色法)只能测定水溶性聚戊糖或戊糖,该研究对上述方法进行了改进,通过采用双波长技术实现对总糖和戊糖、己糖含量的同时测定。研究发现,425 nm是戊糖和己糖的等摩尔吸收波长,553 nm是戊糖的特征吸收波长,以上述二波长为基础大大简化了双波长法的计算公式。半纤维素提取液中干扰物质的光谱结果显示,提取液中的木素和葡萄糖醛酸对戊糖和己糖的测定结果都没有显著干扰。结果表明,该方法测定总糖和戊糖、己糖的含量都具有较高的精度和准确性,回收率为97.4%~101.9%。该方法简单、快速,非常适用于阔叶木和禾本科植物半纤维素提取液中混合糖含量的同时测定。     

A generalized flexibility matrix based approach for structural damage detection

In this paper, a new structural damage detection approach based on changes in the generalized flexibility matrix is presented. The generalized flexibility matrix is first introduced; its sensitivity and change are then used to detect structural damage location and damage extent. Compared with the original flexibility matrix based approach, the effect of truncating higher-order modes can be considerably reduced in this new approach. Finally, a numerical example for a simply supported beam is used to illustrate the effectiveness of this proposed method.