IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface

Background  

The virtual screening (VS) of lead compounds using molecular docking and pharmacophore detection is now an important tool in drug discovery. VS tasks typically require a combination of several software tools and a molecular graphics system. Thus, the integration of all the requisite tools in a single operating environment could reduce the complexity of running VS experiments. However, only a few freely available integrated software platforms have been developed.     

变时滞BAM神经网络的全局指数稳定性

研究一类变时滞BAM神经网络平衡点的全局指数稳定性问题.在不要求激励函数全局Lipschitz条件下,通过构造合适的Lyapunov泛函,并结合Young不等式,得到了BAM神经网络模型在一定条件下全局指数稳定的一些充分条件,推广和改进了前人的相关结论,为综合设计指数稳定的时滞BAM神经网络提供了依据.     

Secondary Metabolites with Anti-Inflammatory from the Roots of Cimicifuga taiwanensis

The genus Cimicifuga is one of the smallest genera in the family Ranunculaceae. Cimicifugae Rhizoma originated from rhizomes of Cimicifuga simplex, and C. dahurica, C. racemosa, C. foetida, and C. heracleifolia have been used as anti-inflammatory, analgesic and antipyretic remedies in Chinese traditional medicine. Inflammation is related to many diseases. Cimicifuga taiwanensis was often used in folk therapy in Taiwan for inflammation. Phytochemical investigation and chromatographic separation of extracts from the roots of Cimicifuga taiwanensis has led to the isolation of six new compounds: cimicitaiwanins A–F (1–6, respectively). The structures of the new compounds were unambiguously elucidated on the basis of extensive spectroscopic data analysis (1D- and 2D-NMR, MS, and UV) and comparison with the literature data. The effect of some isolates on the inhibition of NO production in lipopolysaccharide-activated RAW 264.7 murine macrophages was evaluated. Of the isolates, 3–6 exhibited potent anti-NO production activity, with IC₅₀ values ranging from 6.54 to 24.58 μM, respectively, compared with that of quercetin, an iNOS inhibitor with an IC₅₀ value of 34.58 μM. This is the first report on metabolite from the endemic Taiwanese plant-C. taiwanensis.     

可控空心光束在单轴晶体中的传输特性

基于光束在各向异性单轴介质中的傍轴矢量传输理论,对可控空心光束(CDHB)在单轴晶体中的传输特性作了研究.得出该光束在单轴晶体中传输的横向慢变振幅的表达式,并利用此表达式作数值计算,研究了CDHB在单轴晶体中的传输特性.研究表明,可控空心光束在单轴晶体中传输时,控制参数ξ和光束阶数N的取值对其光强分布有较大的影响.随着...     

基于二极管阵列检测器的色谱峰纯度的快速直观鉴定

基于二极管阵列检测器（DAD）得到的色谱-光谱图,通过去噪、归一化、计算欧氏距离,聚类分析等方法,建立了一种快速直观的评价色谱峰纯度的有效方法：可直观的判断色谱峰的纯度,并判断存在干扰峰的位置,为色谱工作者评价色谱峰,进行下一步工作提供了依据。     

退火处理对磁控溅射制备LaCoO_3薄膜性能的影响

采用磁控溅射法在硅衬底上制备了LaCoO_3(LCO)薄膜,研究了退火温度对LCO薄膜组织结构、表面形貌及热电特性的影响,并利用X射线衍射仪、原子力显微镜(AFM)、激光导热仪等对LCO薄膜的晶体结构、表面形貌、热扩散系数等进行测量与表征.结果表明:退火温度对LCO薄膜的结晶度、晶粒尺寸和薄膜表面形貌都有较大影响;退火前后LCO薄膜的热扩散系数都随温度的升高而减小,且变化速率逐渐减缓; LCO薄膜的热扩散系数随退化温度的升高先增大后减小.LCO薄膜经过700℃退火后得到最佳的综合性能,其薄膜表面致密、平整,结晶质量最好,热扩散系数最小,热电性能最好.     

冷原子系综内单集体激发态的相干操纵

原子系综内部分原子发生相干态转移后所处量子态被称为集体激发态.如果激发数目在单原子量级则被称为单激发态.在量子存储过程中,单光子以单激发态的形式在原子系综内进行存储.因此,研究单激发态的制备、演化、转化、干涉等过程是量子存储及其应用研究的关键.本文总结了近年来作者所在研究团队针对冷原子系综体系在此研究方向取得的若干成果.主要包括采用动量模式调控、三维光晶格等手段抑制单激发态的退相干,采用环形腔增强原子至光子的转化效率,发展基于拉曼光的单激发态相干转移技术,利用单量子态不同模式间干涉制备光与原子纠缠,利用里德伯阻塞机制提升纠缠制备效率等.此外,简要回顾了基于多个单激发态的量子中继及量子网络实验.     

Study on a new green phosphor Ca12Al14O32Cl2: Tb3+ derived from Tb-doped Ca-Al layered double hydroxide

A new green phosphor Ca₁₂Al₁₄O₃₂Cl₂: Tb³⁺ derived from Tb-doped Ca-Al layered double hydroxide (Tb-doped CaAl-LDH) was prepared through phase transition route. The X-ray diffraction measurement results revealed that the Tb-doped CaAl-LDH transformed into Ca₁₂Al₁₄O₃₂Cl₂:Tb³⁺ phase at 600 °C. With temperature varying from 600, 800–1000 °C, the crystallinity of the Ca₁₂Al₁₄O₃₂Cl₂:Tb³⁺ phase gradually improved. Compositional analyses suggested the chemical formula of the Ca₁₂Al₁₄O₃₂Cl₂:Tb³⁺ phase estimated to be Ca₁₂Al_13.52Tb_0.48O₃₂Cl₂. The Ca₁₂Al_13.52Tb_0.48O₃₂Cl₂ phase can be efficiently excited by near ultraviolet light and show strong green emissions attributed to ⁵D₄→⁷F_J (J = 5, 6) transition of Tb³⁺. The present Ca₁₂Al_13.52Tb_0.48O₃₂Cl₂ may be a promising candidate for green phosphor applied in LED.     

基于改进的加速鲁棒特征的目标识别

为了提高加速鲁棒特征(SURF)算法的实时性和准确性,本文提出了一种结合AGAST角点检测和改进的SURF特征描绘算法。首先利用AGAST角点检测模板检测特征点,再使用增加对角信息的哈尔小波响应来生成特征点的描述子,之后利用特征袋对产生的描述子进行编码并生成新的特征向量,最后利用支持向量机(SVM)对特征向量进行分类,完成识别。本文以SIFT和SURF算法为对照,分别进行不同视角、光照和尺度的识别实验。实验结果表明,本文算法的平均识别率为98.0%、96.9%、97.1%,平均时间分别为66.1 ms、79.3 ms、41.0 ms,在识别率上较优于SURF算法,所耗时间约是SURF算法的1/3。     

求解水中加肋板声辐射特性的虚拟声源法*

发展一种利用虚拟声源离散声场的方法求解加肋板在水中的声振耦合问题。由波叠加原理和单元体积速度匹配的原则,根据离散的结构单元满足的动力方程和结构与介质的交界相容性条件,确定虚拟声源强度,计算结构的声辐射功率。本文以简支矩形加肋板为例,在不获得结构表面振速和声压的情况下,计算了结构在水中的声辐射功率,并与解析方法计算的结果进行了比较,表明了该方法具有较好的计算精度。