甲状腺激素受体配体化合物的定量构效关系(QSAR)研究

研究了68个TR（Thyroid Hormone Receptor,甲状腺激素受体）配体化合物的化学结构与活性的定量构效关系．采用实验室新近提出的三维原子场全息相互作用矢量,对化合物进行了结构参数化表达,采用逐步回归对变量进行筛选后,建立了定量构效关系模型．复相关系数和交互检验复相关系数R^2=0．767,Q^2=0．625（TRα）,R^2=0．734,Q^2=0．61（TRβ）．模型具有良好的稳定性和预测能力,证明了该三维原子场全息相互作用矢量在分子结构表征和生物活性预测上的适用性,并可应用于潜在和新型的TR配体化合物的设计和开发．     

Axisymmetrical analytical solution for vertical vibration of end-bearing pile in saturated viscoelastic soil layer

Based on elasticity and the theory of saturated porous media, and regarding the pile and the soil as a single phase elastic and a saturated viscoelastic media, respectively, the dynamical behavior of vertical vibration of an end-bearing pile in a saturated viscoelastic soil layer is investigated in the frequency domain using the Helmholtz decomposition and variable separation method. The axisymmetrical analytical solutions for vertical vibrations of the pile in a saturated viscoelastic soil layer are obtained, and the analytical expression of the dynamical complex stiffness of the pile top is presented. Responses of dynamic stiffness factor and equivalent damping of pile top with respect to the frequency are shown in figures using a numerical method. Effects of the saturated soil parameters, modulus ratio of the pile to soil, slenderness ratio of pile and pile＇s Poisson ratio, etc. on the stiffness factor and damping are examined. It is shown that, due to the effect of the transversal deformation of the pile and the radial force of the saturated viscoelastic soil acting on the pile, the dynamic stiffness factor and the damping derived from the axisymmetrical solution are greatly different from those derived from the classical Euler-Bernoulli rod model, especially at some specific excitation frequencies. Therefore, there are limitations on applicability of the Euler-Bernoulli rod model in analyzing verticai vibration of the pile. More accurate analysis should be based on a three-dimensional model.     

纤维增强聚合物布加固简支木柱的稳定性

考虑加固层中纤维增强聚合物布(FRP布)拉伸与压缩时的双模量性质,基于考虑FRP加固木柱弯曲变形二阶效应的控制方程,研究了轴向压力作用下FRP布加固简支木柱中间部分的稳定性问题,计算了临界载荷的精确值,给出了基于能量法的临界载荷近似表达式,并考察了近似临界载荷与精确临界荷载的误差.数值结果表明:随着FRP布加固层厚度和长度的增加,FRP布加固简支木柱的临界载荷增加;当FRP布加固层长度比例δ=0.7～1.0时,FRP布加固木柱的临界荷载变化较小;而当加固层长度比例δ＜0.7时,增加比例δ可显著提高FRP布加固木柱的临界载荷.因此,为节省FRP材料,并得到较好的加固效应,应重点加固木柱的中间部位.另外,对于工程中的FRP布加固木柱,近似临界载荷与精确临界荷载的误差小于5％,所得近似临界载荷表达式具有一定的工程实用价值.     

QSAR Study on Some N-[5-（2-Furanyl）-2-methyl- 4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-Substituted-5-（2-furanyl）-2-methyl-3H-thieno- [2,3-d]pyrimidin-4-ones Using Three-dimensional Holographic Vector of Atomic Interaction Field

Study on the quantitative structure-activity relationship （QSAR） of 26 compounds, N-[5-（2-furanyl）-2-methyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl]-carboxamide and 3-substituted- 5-（2-furanyl）-2-methyl-3H-thieno[2,3-d]pyrimidin-4-ones, with three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was carried out. SMR-PLS QSAR models have been created and good correlation coefficients and cross-validated correlation coefficients were obtained. The result shows that the models have good prediction capability and favorable stability and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.     

查耳酮类似物的抗结核分支杆菌3D-QSAR研究

采用三维原子场全息作用矢量(3D-HoVAIF)描述子对25种查耳酮类似物的化学结构与抗结核分支杆菌活性进行定量构效关系研究,建立了SMR-PLS定量构效关系模型,得到了较高的复相关系数(R2=0.777)和交互检验复相关系数(Q2=0.634).并对ClogP进行建模,效果明显,R2=0.853,Q2=0.755,说明模型具有良好的稳定性和预测能力,证明了该三维原子场全息作用矢量在分子结构表征和生物活性预测上的适用性,值得进一步推广应用.     

饱和粘弹性土层中端承桩纵向振动的轴对称解析解

基于弹性和饱和多孔介质理论,将桩和饱和土层分别视为单相弹性介质和饱和粘弹性介质,利用Helmholtz分解和变量分离法,在频率域研究了饱和粘弹性土层中端承桩纵向振动的动力特性,给出了饱和粘弹性土层中桩纵向振动时动力响应的轴对称解析解及桩头复刚度的解析表达式．通过数值计算,给出了桩头动刚度因子和等效阻尼随激励频率的响应,考察了饱和土物性参数、桩土模量比、桩长径比、桩Poisson比等参数对桩头刚度因子和阻尼的影响．研究表明:由于考虑了桩的径向变形效应以及饱和粘弹性土层对桩的径向力作用,轴对称精确解的桩头动刚度因子和阻尼分别与经典Euler-Bernoulli杆模型桩的桩头动刚度因子和阻尼有较大的区别,特别是在若干激励频率处．因此,经典Euler-Bernoulli杆模型桩的适用性具有一定的局限,更加精确的分析应采用三维精确模型．