Identification of Pharmacophoric Fragments of DYRK1A Inhibitors Using Machine Learning Classification Models

Dual-specific tyrosine phosphorylation regulated kinase 1 (DYRK1A) has been regarded as a potential therapeutic target of neurodegenerative diseases, and considerable progress has been made in the discovery of DYRK1A inhibitors. Identification of pharmacophoric fragments provides valuable information for structure- and fragment-based design of potent and selective DYRK1A inhibitors. In this study, seven machine learning methods along with five molecular fingerprints were employed to develop qualitative classification models of DYRK1A inhibitors, which were evaluated by cross-validation, test set, and external validation set with four performance indicators of predictive classification accuracy (CA), the area under receiver operating characteristic (AUC), Matthews correlation coefficient (MCC), and balanced accuracy (BA). The PubChem fingerprint-support vector machine model (CA = 0.909, AUC = 0.933, MCC = 0.717, BA = 0.855) and PubChem fingerprint along with the artificial neural model (CA = 0.862, AUC = 0.911, MCC = 0.705, BA = 0.870) were considered as the optimal modes for training set and test set, respectively. A hybrid data balancing method SMOTETL, a combination of synthetic minority over-sampling technique (SMOTE) and Tomek link (TL) algorithms, was applied to explore the impact of balanced learning on the performance of models. Based on the frequency analysis and information gain, pharmacophoric fragments related to DYRK1A inhibition were also identified. All the results will provide theoretical supports and clues for the screening and design of novel DYRK1A inhibitors.     

Propagation characteristics of linearly polarized Bessel-Gaussian beams through an annular apertured paraxial ABCD optical system

By means of Collins diffraction integral formula in the paraxial approximation and based on the fact that a hard aperture function can be expanded into a finite sum of complex Gaussian functions, an approximate analytical expression for linearly polarized Bessel-Gaussian beams passing through a paraxial ABCD optical system with an annular aperture has been derived. The results provide more convenient for studying their propagation and transformation than the usual way by using diffraction integral directly. By using the analytical expression and the diffraction integral formula some numerical simulations are done to illustrate for the propagation characteristics of a linearly polarized Bessel-Gaussian beam through an optical system with an annular aperture.     

Ab initio calculations in a uniform magnetic field using periodic supercells

We present a formulation of ab initio electronic structure calculations in a finite magnetic field, which retains the simplicity and efficiency of techniques widely used in first principles molecular dynamics simulations, based on plane-wave basis sets and Fourier transforms. In addition we discuss results obtained with this method for the energy spectrum of interacting electrons in quantum wells, and for the electronic properties of dense fluid deuterium in a uniform magnetic field.     

一种基于数字全息技术的盲音频水印算法

提出了一种基于数字全息技术的盲音频水印算法.水印图像经随机相位调制形成物光波,该物光波的傅里叶变换与参考光波发生干涉,形成傅里叶变换全息图.再利用离散余弦变换的能量压缩能力,通过量化算法把降维的水印,即傅里叶变换全息图嵌入音频信号中,在水印提取过程中不需要原始音频信号的参与.仿真实验表明,该算法对低通滤波、噪音干扰特别是剪裁具有一定的稳健性.     

多光束在分形粗糙表面散射的仿真

采用矩量法(MOM),分析了多光束在分形粗糙导体表面的散射分布.对在不同入射角、光束宽度控制因子、光束照射区宽度、表面均方根高度和表面分维数情况下的散射进行了数值仿真.仿真结果表明了各参量的变化对散射分布的影响.根据仿真计算结果给出了最佳的散射测量区域,为减少多光束测量的误差提供了一定的参考.     

论大学物理实验体系建设与教学改革

传统的物理实验是按普通物理、电子线路和近代物理等内容进行划分，这种体系突出了学科的系统性，但忽视了学科之间的兼容互补性，各学科相互独立，限制了学生跨学科思维能力和创新能力的培养，建立现代物理实验教学新体系是大学物理实验教学改革的必然趋势．新的物理实验体系应依照训练层次，划分为引导性实验、基本实验、综合性实验、设计性实验、研究性实验．并需要注重时代性和先进性，改革和更新大学物理实验教学内容，改革实验教学与管理模式，形成新的运行机制，从而达到学生素质和能力的提高．     

偏振光干涉法消除光纤光栅解调中的交叉敏感现象

提出一种偏振光干涉的光纤光栅应变测量方法,该方法能解决光纤光栅应变和温度测量时的交叉敏感问题。对于钒酸钇晶体偏振光干涉仪,如果选择两个能使干涉仪产生180°相位差的不同中心波长的光纤光栅,一个用于应变测量,一个用于补偿温度,就能很好地解决光纤光栅应变测量时的温度交叉敏感问题。分析了构成偏振光干涉仪的晶体的厚度对应变偏差的影响。理论计算和试验结果显示,当晶体厚度为0.5 mm时温度对应变测量的交叉敏感现象被压缩到了1.6%,相当于0.13με/℃。进一步的仿真分析发现当晶体厚度为0.1 mm时交叉敏感现象将被压缩到0.08%,相当于0.0067με/℃。小的晶体厚度有利于减小交叉敏感现象,但小厚度的晶体加工困难,为此分析了双晶体结构的方案。     

组合刻蚀法制备窄带滤光片列阵

介绍了组合刻蚀法制备窄带滤光片列阵的基本原理和制备工艺,这是一种效率非常高的制备方法,只需N次刻蚀就可以完成2N通道窄带滤光片列阵的制备,而且可以用于制备不同波段窄带滤光片列阵。展示了可见-近红外波段32通道窄带滤光片列阵和中红外波段16通道窄带滤光片列阵的实验结果,其中32通道窄带滤光片列阵的带通峰位基本呈线性分布在774.7~814.2 nm之间,所有滤光片的半峰全宽都非常窄(δλ<1.5 nm),相应于δλ/λ<0.2%,半峰全宽最窄的滤光片达到0.8 nm,相应于δλ/λ<0.1%,其带通峰位λ=794.3 nm;各通道的带通透过率在21.2%~32.4%之间,大部分在30%左右。     

ZnS衬底上GeC/GaP增透保护膜系的制备及红外光学性质

把GeC/GaP双层膜用作ZnS衬底的长波红外(8~11.5μm波段)增透保护膜系。采用射频磁控溅射法,以高纯Ar为工作气体、单晶GaP圆片为靶制备了GaP薄膜;用射频磁控反应溅射法在高纯Ar和CH4的混合气体中,以单晶Ge圆片为靶制备了GeC薄膜。分别用柯西(Cauchy)公式和乌尔巴赫(Urbach)公式表示折射率和吸收系数,对薄膜的红外透射率曲线进行最小二乘法拟合,得到了它们的厚度及折射率、吸收系数等光学常数。GaP膜的折射率与块体材料的相近,在波长10μm处约为2.9;GeC膜的折射率较小,在波长10μm处约为1.78。用所得到的薄膜折射率,通过计算机膜系自动设计软件在ZnS衬底上设计并制备出了GeC/GaP双层增透保护膜系,当GaP膜厚较大时,由于吸收增大膜系增透效果较差;当GaP膜厚较小时,膜系有较好的增透效果。     

二维衰减全反射红外光谱研究水在聚酰亚胺/二氧化硅纳米高分子复合膜中的吸附扩散行为

考虑到基于聚酰亚胺衍生物的电子器件的稳定性和性能,运用二维衰减全反射红外相关光潜研究了水在聚酰亚胺衍生物:poly(4’4- oxydiphenylene pyromellitimide)和二氧化硅的纳米高分子复合膜中的动态吸附和扩散行为．二维相关光谱区分出了三种不同氢键强度的水分子状态,同时,氢键的数量和强度还对不同状态水分子的扩散速率起了决定性的作用,和PI聚合物本身以及PI表面残留的硅酸形成氢键的水分子的扩散速度则最慢.