超分子三维氢键网络：{[Cu(phen)3](SO4)(H3PCA)2(8H2O)}的晶体结构

A new complex， {[Cu(phen)₃](SO₄)(H₃PCA)₂(8H₂O)}， was synthesized and structurally characterized by single-crystal X-ray analysis. The complex is composed of copper cations， sulfate anions， 1，10-phenanthroline， protocatechuic acid and lattice water molecules. The structure of H₃PCA， SO₄^2- and waters comprises packing of anionic three-dimensional network by hydrogen bonds with cavities. The complex can be considered as a model of host/guest supramolecule. The three-dimensional hydrogen-bonding network is the host species. The Cu(phen)₃²⁺ cations， guest species， occupied the cavities of the host. And the results demonstrate that the form of protocatechuic acid at pH< 1 should be free ligand. CCDC： 191733.     

烟草三维荧光特征和品质评吸的关系

研究不同品种烟草石油醚冷萃取物的三维荧光光谱，包括烟草所共在的荧光性质和各自的荧光特性，寻找它们与烟草香味，颈头等吃味之间的关系，选择合适的量值指标，为烟草品质的 观感官评估提供了一个实用的对照方法。     

腺苷激酶抑制剂的模拟设计

实验科学工作者们一直致力于寻找新的腺苷激酶抑制剂。这里我们分别从蛋白受体的分析，常规三维定量构效分析和引入分子对接的三维定量构效分析等多个角度及不同方法提出了一个更好更加可靠的抑制剂模型。     

Preparation and Characterization of Three-dimensionally Ordered Crystalline Macroporous CeO2

Three-dimensional ordered macroporous (3DOM) materials are of great potential importance in catalysis, selective separation, sensor arrays and communications with optical band gaps1. Many results in the synthesis of 3DOM materials have been reported, such as closed-packed silica spheres or polystyrenes (PS) templating routes for silica2, metal oxides1-6 and metals7. Recently, poly(methyl methacrylate) (PMMA) colloidal crystal templates have been used to prepare 3DOM materials of metals8,…     

纳米分辨率的三维形貌检测仪

从光干涉方式，瞳窗关系和光源带宽等基本关系出发，利用空间不变系统理论解析了相移显微干涉检测系统中衍射效应的影响。为了减小横向分辨率对纵向分辨率的影响，利用相关信息提取或数字滤波的方法，获得了纳米分辨率的三维形貌。     

CoMFA 3D-QSAR Analysis of Epothilones Based on Docking Conformation and Alignment

Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional quantitative structure-activity relationship （3D-QSAR） model was built for epothilones by the method of comparative molecular field analysis （CoMFA） combined with the flexible docking technology. The docking CoMFA model gave a good cross-validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r^2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD-generated active site potential surface in the α,β-tubulin receptor, which can provide important information for the structure-based drug design.     

3D－QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis(CoMFA)

Comparative molecular field analysis (CoMFA),a three dimensional quantitative structure-activity relationship (3D-QSAR) method was applied to a series of diindolylmethane(DIM) analogs to study the relationship between their structure and their induction of CYP 1A1-associated ethoxyresorufin-O-deethylase(EROD) activity.A DISCO model of pharmacophore was derved to guide the superposition of the compounds.The coefficient of cross-validation (q^2) and non cross-validation(r^2) for the model established by the study are 0.827 and 0.988 respectively,the value of variance ratio (F) is 103.53 and standard error estimate (SEE)is 0.044.These values indicate that the CoMFA model derived is significant and might have a good prediction for the catalytic activity of DIM compounds.As a consequence,the predicted activity values of new designed compounds were all higher than that of the reported value.     

WebGIS及三维可视化技术在供水管网中的应用

分析当前供水管网管理信息系统中存在的两个问题,提出一套基于WebGIS和三维可视化技术的解决方案,采用MapXtreme实现网络化,用OpenGL技术实现三维可视化。     

匀强电场内带电导体球的三维电位分布模拟

将一个带电导体球放在一个均匀电场中,由于空间三维电位分布复杂,实验很难实现绘图.文中利用软件实现了三维电位分布图,并且与实验结果相吻合.     

具有真实感的虚拟人头部的一种构造方法

在人类交流信息、情感和动机暗示的广泛能力之中，面部是其中最关键的组成部分之一．因此，具有真实感的三维人脸模型的构造和动画是计算机图形学领域中一个重要的的研究课题．如何能够便捷有效的构造出具有真实感的三维人头部模型是其中一个难点．本文介绍了一种三维人头部模型的构造方法．该构造方法基于一个已存在的三维头部的无个体特征的一般模型，该模型可以经过调整而创造出具有个性特征的头部模型；借助于从两张从正交角度拍摄的普通的某个人的二维照片上采集到的能够反映该个体特征的数据参考点作为控制点，通过DFFD(Dirichlet Free-Form Deformation)的自由变形方法，调整该三维头部模型，进行非线性变形，向特征人面部结构逼近，从而构造出具有个性化特征的头部模型．在此基础上，本文提出了对该方法的一种改进，即对用来进行控制非线性变形的参考点赋以不同的权值，进行分层次控制，从而使得三维头部模型能够更精确的再现个体特征．