化学信息学网络考试系统的构建

在WindowsNT 4 .0服务器建立化学信息学的Access试题数据库 ,使用ASP编写网络考试系统 ,供学生在Internet上使用浏览器进行在线考试。该系统安全可靠、应用范围广 ,是发展远程教育的重要工具

应用噬菌体随机肽库技术筛选戊型肝炎病毒中和表位模拟肽

以识别戊型肝炎病毒 (HEV)构象依赖性中和表位的单克隆抗体 8C11、8H3作为固相筛选分子 ,对噬菌体随机 7肽库进行 4轮筛选后 ,随机挑取单克隆噬菌体进行测序。合成优势 7肽序列基因 ,将其插入HBcAgAA78 83位置之中 ,进行原核表达 ,所获重组蛋白经蛋白印迹实验证实可与相应单抗结合 ,电镜下可见重组蛋白能形成与HBcAg相似的类病毒颗粒。化学合成单抗 8H3筛选出的优势 7肽 ,所获 7肽经生物传感器结合实验证实与单抗8H3结合。这些结果提示用噬菌体 7肽库可以筛选出部分模拟构象性表位的短肽 ,为亚单位疫苗的研制提供了新的思路

一种定量检测人血清高敏C反应蛋白的化学发光免疫方法

旨在建立一种可定量检测人血清高敏CRP的化学发光检测方法(High-sensitivity C-reactive protein quantifiable chemiluminescent immunoassay,hs-CRP CLIA)。首先利用亲和层析和离子交换层析技术从肝硬化病人腹水中纯化出高纯度的天然CRP作为免疫原制备了22株CRP单克隆抗体(单抗),其中13株单抗在磷酸胆碱配体捕获ELISA中呈阳性,然后利用方正滴定法筛选出单抗10C5和10C11建立了hs-CRP CLIA。试剂盒评估结果显示:该方法对血清中干扰物质IgG、血红蛋白、甘油三酯等无非特异性反应;该方法检测灵敏度高,在0.04~20.38mg/L范围内定量检测人血清CRP标准品呈良好线性关系(R2>0.993);该方法准确性高、可重复性好,平均回收率为99%,批内差为4.2%~5.8%,批间差为9.0%~11.5%;该方法与进口商品化高敏CRP ELISA试剂盒平行比较检测90份血清标本,结果显示两者有良好的可比性(r=0.968)。综上,建立的hs-CRP CLIA是一种准确、可靠、可定量的高灵敏C反应蛋白检测方法,该方法的临床应用,有利于改善我国心脏病风险评估及肠炎性疾病预后判断

A DFT Study Of Neutral Germanium Clusters

锗原子的价电子组态为[Ar]4s23d104px4py，与碳同为第四主族。目前对锗原子团簇的研究大多局限于理论研究。 本文采用被广泛提倡使用的精确的B3LYP密度泛函方法，用分子图形软件设计出多种Gen（n=3-11）的初始结构模型，使用Gaussian98计算程序对Ge原子团簇（多重度为1、3、5）整个分子进行几何优化，并计算振动频率。排除非局域极小点的构型（振动频率为负值），比较了局域极小点构型（振动频率为正值）的结构稳定性，找出其中的稳定构型，讨论了其中的结构规律。 我们总共设计和计算得到51种新的同分异构体（目前还没有文献报道），并设计出新的Ge11基态构型。锗原子主要以三配位、四...We have performed molecular model designs, molecular mechanics and semi-empirical PM3 optimizations with HyperChem program. The geometry optimizations and vibrational frequencies for all the isomers of neutral germanium clusters Gen with n ranging from 3 to 11 were done using Gaussian 98 program packages on the PC Clusster by means of the recently proposed and widely used B3LYP hybrid, non-local, ...学位：理学硕士院系专业：化学化工学院化学系_物理化学(含化学物理)学号：19992500

The Establishment and Technical Approach of a Mirror System of Chemical Information

[中文文摘]以 Teleport Pro离线浏览器作为镜像工具 ,下载 Internet上丰富的化学信息资源 ,建立了物理化学与应用化学信息资源镜像系统 ,并对镜像过程出现的有关技术和解决方法进行深入的探讨。[英文文摘]The mirror system for the physical and applied chemistry has been established with off line browser. The developing procedure of the mirror system was explained. A lot of information was reorganized and hyperlinked for CERNET users with the latest Internet technique. The technical aspect for the mirror operations was discussed in details.中国教育科研计算机网络物理化学与应用化学站点镜像子专题资助项

An ab initio Study on e Phosphorus Clusters P_(12)

[中文摘要]使用分子图形学方法设计出 2 0种 P1 2 模型 ,并对其进行了分子力学、PM3半经验量子化学和 Gaussian98优化 .在 P1 2 模型设计中 ,磷原子采用二、三或四配位成键方式 .为了保证得到全局最小点 ,足够数量的模型设计是必要的 .从模型优化后的能量比较可得知 ,由 2个楔状 P8共享 4个原子的 D3d结构最稳定 .大多数 P1 2 采用全部原子均以全三配位的成键方式 ,而含有二配位结构总能量较高 .大量的 P1 2 结构中含有楔状 P8的子结构 ,许多磷原子团簇由四面体 P4和楔状 P8演变生成的 ,它们是构造大分子磷原子团簇的重要的结构基元 .磷原子团簇中的平面五员环子结构较平面六员环子结构稳定.[英文摘要]Twenty structures of P 12 were acquired with molecular graphics and carried out optimizations with molecular mechanics, PM3 semiempirical and ab initio calculations. The phosphorus atoms could be in twofold, threefold or fourfold coordination in these structures. The imaging of enough cluster models can help to locate the global minimum. The model of D 3d symmetry derived from the merging two cuneane P 8 via the sharing of four atoms is the most stable isomer. Many P 12 structures have all the atom s in three fold mode and those that have atoms (s)in two fold coordination have higher energies Both tetrahedral P4 and cuneane P8 are common components and could be important candidates for the construction of larger clusters A planar pentagon structure is more popular than a hexagonalone in phosphorus clusters.国家自然科学基金重大课题; 国家自然科学基金资助项目!(29573117

The Developing Technologies of Series Network Courses on Chemistry

[中文文摘]以化学网络课程为实例 ,介绍了网络教程的动画、音频、视频等方面的制作技术 ,并讨论了网络课程的多媒体制作工具。[英文文摘]Based on the series network courses of chemistry, the developing technologies of the animations, sounds and videos were introduced. Some multimedia softwares for developing network courses were discussed also

P_7~+ Clusters and Their Special Coordinations

在激光产生的磷原子团簇正离子的质谱图中 ,P7+ 具有最强的谱峰 .使用分子图形软件设计出 2 4种 P7+ 的同分异构体 ,并进行分子力学、PM3半经验量子化学和 ADF密度泛函优化 .在磷原子团簇正离子模型中 ,磷原子采用二、三、四或六配位方式成键 .从各异构体成键能量的比较中可得知 ,最稳定的 P7+ 构型是在最稳定的 P6的双键位置增加 1个磷原子所生成的结构 .在磷原子六配位的结构中 ,d轨道参与成键 .具有平面或六配位原子的 P7+ 结构是不稳定的结构 .[英文文摘]In the study of cationic phosphorus cluster produced in direct laser vaporization, it has been observed P7+shows the highest intensity in the mass spectrum,implying that P7+ is the most abundant amidst cationic clusters.We acquired twenty- four P7+isomers,their corresponding symmetry beng C2 v,Cs,C3v,D6h,D3d,D3h,D2 d and D2 h,with molecular graphics0 and then carried out optimizations with molecular mechanics,PM3semi- empirical and ADF density functional calculations.Six- fold coordination occurs only in some special configurations In these isomers the phosphorus atom s could be in two fold three fold.four fold or six fold coordination It is necessary to consider enough isomers in order to confirm which is the most stable P can be formed by adding a phosphorus atom and a positive charge to a P isomer P which derived from the most stable P by adding phosphorus atom against the double bond has the lowest bonding energy The middle atom in the sandw ich structures and the center atom of planar structure trend to be six fold.According to atom ic populationsof the three fold and six fold atom the d orbitalof six fold atom s is obviously involved in bonding Compared to the other structures the modelsw ith six fold atom are energetically unfavorable and indeed structurally unstable From the bonding energies themodelsw ith a planar ring or a six fold atom are relatively less stable;The results can be used as guiding factors for future theoretical investigation they are also helpful information to the understanding of novel cluster materials.国家自然科学基金!重大课题; 国家自然科学基金资助项目!(2 9573117