HIV蛋白酶多肽抑制剂的理论研究

艾滋病病毒的发现距今已有二十多年的历史了.它仍然以很快的速度在全球范围速蔓延.研发抗艾滋病药物是当代药学的重大课题之一.在以往研究的基础上,我们利用分子叠合和分子对接这两种分子模拟手段,把从PDB数据库中得到的与HIV蛋白酶结合的12个肽类分子和已经上市的抗艾滋病的药物Saquinavir做比较.根据结构相同或相近的分子具有相同的活性原理,运用分子叠合初部判断分子活性,特别是药效团的特征比对揭示了分子活性的原因,为进一步的药物设计奠定了良好的基础.进而采用分子对接的分子模拟方法对这12个肽类分子的活性构象进行了深入的分析,预测出了这12个分子对HIV病毒蛋白酶的不同抑制作用.研究发现:P01、P05、P09、P12可能与已知药物Saquinavir在与HIV蛋白酶结合时具有相似的活性,其中P9的活性最强,有望成为抗HIV药物的理想前体,为下一步的HIV药物的设计研究提供了理论依据.     

清开灵注射液生产过程中金银花提取液的在线质量控制方法研究

为建立清开灵注射液生产过程中的中间体金银花提取液快速准确的在线质量控制方法, 通过对金银花提取液的UV原始光谱、一阶导数光谱进行波长点的数据筛选,选择与HPLC法测得的绿原酸含量相关性最好的光谱类型和波长点进行建模,建立绿原酸含量的UV预测方程。另取10批金银花提取液检验预测结果的可靠性。UV原始光谱中最佳波长为294 nm(r=0.991 9,n=28);一阶导数光谱中最佳波长为316 nm(r=0.995 9,n=28)。绿原酸含量的预测方程为：c(mg·mL-1)＝506.254 3×A_{316 nm}＋0.177 1。经检验,预测方程准确、可靠(r=0.997 1,n=10),可直接应用于在线检测。绿原酸含量的预测结果为：约90％的金银花提取液中绿原酸含量分布为0.4～4.0 mg·mL-1。此法简单、快速、准确,可作为清开灵注射液生产过程中金银花提取液的在线质量控制方法。     

Surface rumpling of cubic CaTiO3 from density functional theory

In this paper, the structure of cubic CaTiO3 （001） surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy.     

Pd-Si binary bulk metallic glass

Pd_80+x Si_20−x (x = 0, 1, and 2) binary metallic glasses with the diameter ranging from 7 to 8 mm were prepared by a combination of fluxing and water quenching or air cooling. Thermal analysis results show that with increasing Si content, the glass transition temperature T _g, the initial crystallization temperature T _x and the onset crystallization temperature T _p of Pd-Si binary glassy alloys increase. Moreover, the supercooled liquid region reaches 61 K. It indicates that Pd-Si binary alloys possess large glass forming ability, which can be greatly improved by fluxing treatment. Supported by the National Basic Research Program of China (Grant No. 2007CB613905) and the National Natural Science Foundation of China (Grant Nos. 50671050 and 50431030)     

方板阶梯辐射体辐射声场的计算及测试

研究了一种同相弯曲振动方板阶梯辐射体。以边长50 mm的方形平板为例,材料为钢,厚度为6mm。其第四阶本征振型的频率为19332 Hz,用同频率的纵振换能器激励其中心,会出现节线与边长成45°夹角的响应(本征振型中无)。为了获得辐射体辐射声场的高指向性,在四个板角与四条节线围成的等腰直角三角形区域加阶梯,可将平板辐射体改进成阶梯辐射体。计算得到阶梯辐射体的指向性比平板辐射体的指向性尖锐,与方板活塞辐射体的指向性相似。实验测试辐射体指向性与计算结果基本一致。进一步计算发现,方板阶梯辐射体与线性尺寸相同的矩形、圆盘阶梯辐射体比较,其频率低,指向性同样尖锐,可望应用于超声测距、料位测试中。     

典型北极冰下声信道多途结构分析及实验研究

针对北极海域典型声场环境,提出了基于OASES-Bellhop耦合模型的冰下声信道多途结构快速分析方法。模型将海冰等效为具有粗糙界面的弹性分层介质,利用微扰法与Kirchhoff近似,估计海冰界面不均匀造成的散射损失,结合射线传播理论对典型北极冰下声信道多途结构进行分析与预报。数值仿真与实验结果表明,在6 km距离处,典型北极冰下声信道由于海冰与海底反射分别形成多途结构,海冰多次反射路径叠加形成的多途结构较为稳定,时延扩展在14 ms范围内,海底反射路径强度相对较弱。OASES-Bellhop模型对冰下声信道多途结构幅度和时延预测误差较小,能够较好的解释及预报实验观测到的多途结构环境特性。     

基于分层远程荧光膜白光LED的制备及光谱性能研究

基于荧光粉分层和远程荧光封装技术,采用热压法制备出双层远程荧光膜,并封装出白光LED。通过荧光分光光度计和可见光光谱分析系统研究了绿色和红色远程荧光膜不同分层顺序及不同发射波长对于白光LED光谱性能的影响。研究发现：蓝-绿-红(B-G-R)膜层封装形式相较于蓝-红-绿(B-R-G)辐射发光效率提高了31.69%,色保真度和色域指数均随着红色远程荧光膜波长的增加而升高,发射波长为660 nm时制备的白光LED色保真度最高值达到91,色域指数最高值达到104,辐射发光效率值则与波长成反比关系;色保真度随着绿色远程荧光膜波长的增加逐渐降低,色域指数则先降低后升高,发射波长为530 nm制备的白光LED具有最高的辐射发光效率,达到300.7 lm·W-1。研究所得出的相关结论对于实际的应用具有一定的参考意义。     

In situ deposition behavior of silica-based layers and its effect on thermal degradation of IN713 turbine blades during operation of a micro-gas turbine

This study examined the in situ deposition behavior of silica-based layers on IN713 turbine blades during the operation of a 13 kgf-class gas turbine at a rotation speed of 20,000/min as well as its effect on the degradation of the metallic substrate. Tetraethylorthosilicate (TEOS) was mixed with the fuel (liquid petroleum gas, LPG) and burned to generate silica-based coating precursors for deposition from the flame. Two deposition conditions were adopted. For condition 1 (C1), the silicon-to-carbon ratio in the mixed fuel was set at 0.1 mol% for the first 5 min and at zero mol% for the final 95 min in a 100-min operation. For condition 2 (C2), the ratio was set at 0.005 mol% during the entire 100 min operation. The total TEOS feed was the same under both conditions. C1 resulted in a rather uniform and thicker (5-10 μm on the pressure side) porous silica-based coating on the blade than C2. The in situ deposited layer of C1 was well preserved on the blade and protected the underlying metallic substrate from oxidation during the entire 100 min operation. The layer on the C2 blades was ∼5 μm thick at the region near to root, but was too thin in the other areas on the blade to be protective. The early build-up of a porous layer to an effective thickness on the blades produced a thermal barrier toward the substrate as well as a diffusion barrier toward the oxidizing elements during operation.     

低栅极电压控制下带有phenyltrimethoxysilane单分子自组装层的有机薄膜晶体管场效应特性研究

制作了底栅极顶接触有机薄膜晶体管器件,60 nm的pentacene被用作有源层,120 nm热生长的SiO₂作为栅极绝缘层.通过采用不同自组装修饰材料对器件的有源层与栅极绝缘层之间的界面进行修饰,如octadecyltrichlorosilane （OTS）,phenyltrimethoxysilane （PhTMS）,来比较界面修饰层对器件性能的影响.同时对带有PhTMS修饰层的OTFTs器件低栅极电压调制下的场效应行为及其载流子的传输机理进行研究.结果得到,当|V 关键词： 有机薄膜晶体管 自组装单分子层 场效应迁移率 低栅极调制电压