Sensitivity Investigation of SW-B80N80 Nanotube to Polychlorinated Biphenyl-153 (PCB-153): DFT Methods

Polychlorinated biphenyls (PCBs) is one of the most persistent organic pollutants that exist in the atmosphere and can be concentrated in lithosphere and hydrosphere. Because of low biodegradability and lipophilicity, PCBs accumulate in fatty tissues and through oxidative stress could lead to cancers and central nervous system disorders. Currently, degradation of these synthetic pollutants is one of the environmental issues. The aim of this study is to provide a sensor for detection of PCB-153 (PCB-153). Nano boron nitride compounds (B_nN_m) are magic materials with high stability that can be used as a sensor for detection of chlorinated aromatic compounds. In this study, sensitivity of B₈₀N₈₀ as a form of single-walled boron nitride nanotubes (SW-B₈₀N₈₀ nanotube (8,8)) to PCB-153 has been investigated. The PCB-153 is closed to the SW-B₈₀N₈₀ nanotube and electron exchanges between them have been evaluated using density functional calculations by B3LYP/6–31G^* method. The calculation of the electronic properties has shown that SW-B₈₀N₈₀ nanotube is very sensitive to the presence of PCB-153 molecules. The HOMO/LUMO and gap energy (E_g) changes were considerable. Gap energy decreased from 4.214 eV to 2.022 eV during the formation of complex PCB-153-SW-B₈₀N₈₀ nanotube that leads to conversion of PCB-153 into the other products. According to thermodynamic parameter calculation through the IR-DFT method, it is expected that SW-B₈₀N₈₀ nanotube will be a suitable candidate in the elimination of PCB-153, as well as a gas sensor.     

153Sm-DTPA-PNIPAAm的制备及其在荷瘤鼠体内的分布

合成了带双功能偶联剂二乙三胺五醋酸(DTPA)的热敏高分子DTPA-PNIPAAm,它保持了聚(N-异丙基丙烯酰胺)(PNIPAAm)的热敏性.探讨了153Sm-DTPA-PNIPAAm的制备条件和体外稳定性,经皮下瘤内注入后标记物在荷瘤鼠体内的分布.结果表明,室温下153Sm-DTPA-PNIPAAm的最佳标记条件为,pH=7～9,配体质量为20～25 mg,反应时间大于20 min;最高标记率为93.4%;标记物的体外稳定性较高,76 h内标记物的放化纯度保持在96.5%以上;皮下瘤内注入后,标记物主要滞留在注入点肿瘤组织内,3 d时其滞留率为(83.2±9.7)%.     

153Sm─EDTMP注射液活度测量标准化研究

治疗用放射性药品活度与其用药安全性和有效直接相关。为了确保153Sm─EDTMP注射液用药安全有效,本工作对使用活度计测量Na188ReO4 溶液活度的方法进行了标准化研究。利用4π液闪、4πβ-γ符合方法,通过四家单位6套装置测量,确定153Sm─EDTMP注射液标准源的活度量值;再利用已知活度的标准源,对使用活度计测量153Sm─EDTMP注射液活度的方法进行了标准化研究,确定测量条件。     

Three-dimensional measurement of ice crystals in frozen beef with a micro-slicer image processing system

A novel technique has been developed for measuring the three-dimensional (3-D) structure and distribution of ice crystals formed in frozen beef by using a micro-slicer image processing system (MSIPS). The system has functions to reconstruct the 3-D image based on the image data of exposed cross-sections obtained by multi-slicing of a frozen sample with the minimum thickness of 1 μm and to display the internal structure as well as an arbitrary cross-section of the sample choosing observation angles. The size and distribution of ice crystals can be determined from the 2-D quantitative information, such as the periphery and area of the crystals. The effects of freezing conditions on the morphology and distribution of the ice crystals were demonstrated quantitatively from the observations of raw beef stained by fluorescent indicator. For the samples frozen at −15 °C, the network structure of ice crystals were observed mainly at intercellular space, having approximately 100 μm in cross-sectional size, while that prepared at −120 °C showed the spherical crystals of 10–20 μm in diameter within the cells. The 3-D image of the sample demonstrated that the growth of ice columns was restricted by the intrinsic structure of muscle fibers. The proposed method provided a new tool to investigate the effects of freezing conditions on the size, morphology and distribution of ice crystals.     

A computational fluid dynamic model of the heat and moisture transfer during beef chilling

The unsteady heat and mass transfer process during beef carcass chilling was modelled for a three-dimensional beef carcass geometry. A three-step method was used to simulate the simultaneous heat and mass transfer process in order to reduce the computational time. In the first step, a steady state simulation of the flow field was conducted. In the second step, the local heat and mass transfer coefficients were calculated. Finally, the third step consists of the simultaneous heat and mass transfer process simulation on the meat carcass only. A separate 1-D grid was used to calculate the moisture diffusion in the meat. The simulation of a 20-h chilling run takes 5 days on a 2.5 GHz Pentium 4 computer. The model allows calculating and predicting the heat load, temperatures, weight loss and water activity. Local variations in the heat and mass transfer coefficients, temperature and water activity were found around the beef carcass. The CFD model gives temperature predictions that agree with experimental data better than any previous model. The weight loss tends to be over-predicted probably due to neglecting the resistance caused by the fat cover.     

~(153)Sm骨肿瘤治疗药物配体结构与生物活性相关性研究

使用MaterialStudio2.0分子模拟软件对17个153Sm骨肿瘤治疗药物配体分子进行了分子建模,用分子力学和分子动力学方法进行了结构优化,找到了最优构象。使用半经验分子轨道软件包Vamp计算了配体分子在水溶液中的单点能,获得了LUMO,HOMO轨道能级、偶极矩、离域能、生成焓等微观结构参数。在此基础上用QSAR分析软件TsarTM3.3,进行了153Sm配合物的生物活性与配体分子结构的定量关联(活性参数选用注射2h后骨的放射性摄取率BU/(%·g-1)),建立了有一定预报能力的QSAR方程。     

Radiation-inducible TNF-α gene expression under stress-inducible promoter gadd 153 for cancer therapy

We demonstrated the effectiveness of radiation-inducible expression of the TNF-α gene for cancer therapy in vitro. The TNF-α gene under the control of the stress-inducible promoter, gadd 153, was introduced into the human glioma cell line, U251-SP. Without cobalt-60 gamma irradiation, no cytotoxicity against the transfected cells was observed. When the transfected cells were irradiated with 10 or 20 gray (Gy), the gadd 153 promoter was highly induced and the expression level of TNF-α increased. Five days after the irradiation, the TNF-α productions of each cell irradiated with 10 and 20 Gy were 30 and 100 times higher than the basal level, respectively. The cytotoxicities against the transfected cells 5 d after irradiation with 10 and 20 Gy were 79% or 91%, respectively, which are much higher than those against the nontransfected cells that were irradiated at the same dose (43% and 78%, respectively). These results demonstrate that the gadd 153-TNF-α system may be an effective tool for radiosurgery of malignant brain tumors.     

Revisiting Cytochrome P450‐Mediated Oxyfunctionalization of Linear and Cyclic Alkanes

Cytochrome P450 monooxygenases (CYPs) of the CYP153 family catalyse terminal hydroxylation of n‐alkanes. Alkane hydroxylating mutants of self‐sufficient CYP102A1 have also been described. We evaluated two CYP153s (a three‐component system and a fused self‐sufficient CYP), wild‐type CYP102A1 and nine CYP102A1 mutants, for the conversion of three cycloalkanes (C₆, C₇ and C₈) and three n‐alkanes (C₆, C₈ and C₁₀) using whole cells (WCs) and crude cell‐free extracts (CFEs). The aim was to identify substrate–enzyme combinations that give high product titres and space‐time yields (STYs). Comparisons were made using total turnover numbers (TTNs) and turnover frequencies (TOFs) to normalize for CYP expression. Reactions were carried out using high enzyme and substrate concentrations compatible with high STYs. Under these conditions CYP102A1 and the double R47L,Y51F mutant, although not regioselective, performed better on all substrates in terms of product titres over 8 h, and thus STYs and TTNs, than heavily mutated variants that have been reported to give very high TOFs. CYP153A6, with its ferredoxin (Fdx) and ferredoxin reductase (FdR), emerged as the superior catalyst for conversion of n‐alkanes. In addition to its excellent regioselectivity it also gave the highest final product titres and STYs in WC conversions of hexane and octane. Interaction with FdR and Fdx initially limited performance in CFEs, but with additional FdR and Fdx gave 1‐octanol titres of 50 mmol⋅L_BRM⁻¹ and TTNs exceeding 12,000 over 18 h, rivalling results reported with self‐sufficient CYPs. Selecting biocatalysts for application requires caution, since experimental conditions such as amount of substrate added and solubility as well as cofactor dependence and regeneration can have a profound effect on catalyst performance, while stability and efficiency with regard to cofactor usage (coupling efficiency) are at least as important as TOFs when high product titres and STYs are the target.

     

GB 7000.1与UL 153灯具标准之机械强度相关要求的产品设计指导性研究

重点比较了UL 153灯具标准与GB 7000.1灯具标准中有关机械强度要求的若干试验。在详细比较了跌落试验、挤压试验、弹簧锤冲击试验的试验对象、试验设备、试验参数、合格判定等方面内容的基础上,就如何使机械强度试验项目的编写更具有设计指导性,更趋合理提出了一些探索性建议,并为灯具设计人员总结出了需注意的事项。     

Constrained approximation of rational Bézier curves based on a matrix expression of its end points continuity condition

For high order interpolations at both end points of two rational Bézier curves, we introduce the concept of C^(v,u)-continuity and give a matrix expression of a necessary and sufficient condition for satisfying it. Then we propose three new algorithms, in a unified approach, for the degree reduction of Bézier curves, approximating rational Bézier curves by Bézier curves and the degree reduction of rational Bézier curves respectively; all are in L₂ norm and C^(v,u)-continuity is satisfied. The algorithms for the first and second problems can get the best approximation results, and for the third one, resorting to the steepest descent method in numerical optimization obtains a series of degree reduced curves iteratively with decreasing approximation errors. Compared to some well-known algorithms for the degree reduction of rational Bézier curves, such as the uniformizing weights algorithm, canceling the best linear common divisor algorithm and shifted Chebyshev polynomials algorithm, the new one presented here can give a better approximation error, do multiple degrees of reduction at a time and preserve high order interpolations at both end points.