新型超分子化学体系研究进展

本文论述了在超分子化学中影响双分子膜超分子结构的因素以及双分子膜的合成，并举例说明了合成双分子膜的研究现状。     

基于分子识别的化学传感器

从分子识别的角度简述了生物分子识别系统和合成分子识别系统在化学传感器研究中的应用以及可能的发展方向。     

化学传感器中的分子设计

作为研制、开发化学传感器有力工具的分子设计,已得到了广泛应用。本文予以综述。     

运用组合化学筛选分子印迹聚合物敏感材料

本文报道了运用组合化学进行分子印迹聚合物敏感材料筛选的研究。对25个聚合物进行了筛选,得到了选择性好的分子印迹聚合物。     

计算机存储化学结构的格式及其相互转化

在计算机中存储化学结构是化学信息学首先要解决的问题,由于历史的原因,现在化学结构存储的文件格式多不胜数,给相关研究工作带来了诸多不便。本文首先综述分子结构在计算机中常见的编码方式,介绍化学结构存储的常用文件格式,讨论分子模拟工作中文件格式的选择。然后,总结常用分子模拟软件对这些分子结构文件格式的支持,介绍几种化学结构文件格式转化软件(babel,convert,consystant,vega等),并讨论不同文件类型之间的转换方法。最后,指出应从速制定化学结构文件格式的标准,因为它是化学软件标准的重要内容之一。     

超分子识别体系在光化学传感器中的应用

超分子化学是近年来化学界的一个热点,它已在分子识别,分子自组装及分子器件等方面取得了巨大进展,超分子是由两个或两个以上独立的分子亚单位（不同组分）通过不同的键合形式组成,与分立的分子相比,超分子体系中各亚单位在保持其特性的同时又表现出整体效应,利用超分子体系的这种特性,可以方便地构造同时具有分子识别功能和信号表达能力的超分子识别体系,本文综述了几种超分子识别体系的作用机理及其在光化学传感器方面的应     

光纤化学传感器分子探针的固定方法

本文综述分子探针在光纤化学传感器探头上的固定方法，按照其结合方式分为物理方法和化学方法，并分别综述了它们各自的特点及实际应用、引用文献２５篇。     

古方“四物汤”治疗银屑病计算机网络药理学研究

采用化学空间、分子对接、网络技术等计算机药理学方法,研究古方"四物汤"治疗银屑病的药理学作用机制。结果表明:(1)四物汤中分子在化学空间上具有类药性质;(2)运用分子对接方法将四物汤中295个化合物与银屑病51个公认的靶标相互联系,分析四物汤治疗银屑病的可能作用机理及活性分子、有效成分群,揭示了四物汤多靶点、多药物、多途径的分子作用机制;(3)通过复杂网络分析探索四物汤治疗银屑病的配伍规律。结论:四物汤具有较好口服吸收性质:通过分子-靶标,靶标-靶标和分子-分子的网络分析推测四物汤主要是通过金属蛋白酶、表皮生长因子受体、一氧化氮合酶等抗银屑病表皮增殖、血管生成及异常的免疫调节机制:当归在四物汤治疗银屑病中发挥重要的作用。     

卟啉类分子识别载体化学传感器的近期进展

卟啉类分子由于其化学结构与配位性能方面的特征,是一类优异的化学传感器载体。金属卟啉用作电位型阴离子载体最重要的性质之一就是在轴向第五或第六配位位置选择性地与某些阴离子配位,从而导致对阴离子的选择次序呈反 Hofmeister 行为。由于卟啉环的共轭特点,卟啉周边上的取代基的电子效应将影响卟啉环内中心金属与外来离子的配位性能。卟啉类载体亦可用于光化学传感器的制备。本实验室近期较系统的研究了单卟啉与双卟啉类载体用于化学传感器的制备,取得如下的主要结果:     

分子图拓扑指标逆问题的研究

当今组合化学的一个中心问题就是寻找具有某种化学或物理性质的分子，因此分子图拓扑指标及其逆问题的研究在组合化学中占有非常重要的地位。文章首先研究了化学分子图的一类Zagreb指标的逆问题，解决了其存在性问题和极值问题。从而为利用计算机搜索具有给定Zagreb指标值的所有分子图界定了顶点数和边数的范围，提高了计算机搜索的效率，这在组合化学中具有重要的意义。同时文章给出了计算树的Hosoya指标值的一个线性时间算法，并证明了其逆问题——SUBTREEVALuE问题是NP-完备的。     

Visual C＋＋和Fortran的混合编程—CASAC软件Windows版的研制

计算机辅助筛选生物活性化合物软件（Computer-Aided Screening bioActive Compounds,简称CASAC）是在本实验室开发的用于研究分子 结构和生物活性关系的软件。它最早是在DOS系统下开发的,目前研制这个软件的Windows版本。所用到的两个编程工具是Fortran PowerStation和Visual C 。通过Fortran和C 的混合编程,本文讲述如何用Fortran PowerStation生成动态连接库,Visual C 如何调用所生成的动态连接库及如何调试。     

三唑并嘧啶磺酰胺类除草剂的QSAR研究（II）

三唑并嘧啶类除草剂是作用于乙酰乳酸合成酶的新一类超高效除草剂，本文采用ＣＡＳＡＣ软件中的逐步线性回归方法，在二维水平上通过讨论三唑并嘧啶类化合物对油菜ｒａｐｅ（Ｇｏｓｓｙｐｉｕｍｓｐｐ．）欧龙牙草ｃｏｃｋｌｅｂｕｒ（Ｘａｎｔｈｉｕｍ，ｓｐｐ．）曼陀罗ｊｉｍｓｏｎｗｅｅｄ（Ｄａｔｕｒａ，ｓｔｒａｍｏｎｉｕｍ），牵牛花ａｎｎｕａｌｍｏｒｎｉｎｇｇｌｏｒｙ（ｌｐｏｍｏｅａｓｐｐ。）苋菜ｐｉｇｗｅｅｄ（Ａ     

杀幼（虫）剂1－（Substitutedbenzoyl）－2－benzoyl－1－tert－butylhydrazines的QSAR研究

使用ＣＡＳＡＣ软件中的逐步回归和改进的神经网络（ＡＮＮ）方法，对Ｎ．Ｏｉｋａｗａ等研究合成的杀幼（虫）剂进行了计算．其中，４４个化合物作为训练基，１１个化合物作为未知样本，获得良好的预报结果，与Ｎ．Ｏｉｋａｗａ等使用Ｈａｎｓｃｈ方法计算所取得的结论一致．不同的是本文所使用的物化参数除Ｂ５和Ｌ１之外，都能够方便的计算．改进的神经网络（ＡＮＮ）方法提高了模型质量和预报结果的精度．     

Application of 3D Solid Modeling and Simulation Programs to a Bridge Structure

. This paper presents our work on the integrated use of computational methods (e.g. geometric modeling, simulation, visualization and optimization) for structural analysis and design. The focus in this paper is on 3D solid modeling and dynamic simulation. The paper describes our program system comprising the in-house program FEM90 integrated with commercial CAD and optimization programs. The program system is tested on a major bridge structure example. The example shows that 3D solid modeling and simulation are versatile tools for design of structures.     

PROCESSUS – Integration of SEI CMM and ISO quality models

Integration of the two best-known quality management models for software production and maintenance, the Capability Maturity Model and the ISO 9001 Model (including ISO 9000-3) is of great interest for both the European and the American software market. The definition of a quality management model which would conform to the requirements of both models and use the advantages of each was a key goal of our research work within the project PROCESSUS.1 Research work was conducted in two steps: first, the detailed comparison of both models was made in order to define their common issues and specifics of each model, and secondly, the integrated model based on the results of the comparison was defined. In this paper the comparison method and results are described. Further, a method for the integration and a framework of the integrated model are presented. The core of our work is actually the content of the integrated model. Due to extensive content of the integrated model examples of some parts only are given in the appendix. The integrated model presented in this paper has already been successfully used in organizations which are cooperating in the project PROCESSUS o these organizations achieved the needed maturity for certification to the ISO 9001 standard and a maturity level near level 3 of CMM.     

An autonomous stereovision-based navigation system (ASNS) for mobile robots

Recently, stereovision has appeared in robotics as a source of information for real-time mapping and path planning. In this paper, an intelligent motion system for mobile robots is designed and implemented using stereovision. The proposed system uses stereovision as a primary method for sensing the environment, and the system is able to navigate intelligently in an indoor environment with varying degrees of obstacle complexity. It creates noiseless and high-confidence 3D point clouds and uses these point clouds as an input for the mapping and path-planning modules. The proposed system was built by developing, enhancing, and integrating various techniques, modules and algorithms. The Stereovision-based Path-planning module is the integration of three main enhanced techniques: (1) the multi-baseline multi-view stereovision filter (MMSVF), (2) accurate floor detection and segmentation (AFDS), and (3) the intelligent gazing module (IGM). This Stereovision-based Path planning (MMSVF, IGM, and AFDS) was integrated with the Fuzzy Logic Motion Controller (FLMC). All techniques, modules and algorithms are implemented using a multi-threaded and client–server-based architecture. To prove the viability and robustness of our proposed system, we have integrated all components of the system into a fully functional mobile robot navigation system. We compared the performance of the main modules with that of similar modules in the literatures, and showed that our modules had better performance. Testing the whole system is more important than just testing each module individually. To the best of our knowledge, the literatures lack such testing. Hence, in this paper we present the performance of our complete integrated system in different environments using different parameters and different architectures.     

On studying a 3D user interface for OLAP

In this paper, a new visual and interactive user interface for OLAP is presented, and its strengths and weaknesses examined. A survey on 3D interfaces for OLAP is detailed, which shows that only one interface that uses Virtual Reality has been proposed. Then we present our approach: it consists of a 3D representation of OLAP cubes where many OLAP operators have been integrated and where several measures can be visualized. A 3D stereoscopic screen can be used in conjunction with a 3D mouse. Finally a user study is reported that compares standard dynamic cross-tables with our interface on different tasks. We conclude that 3D with stereoscopy is not as promising as expected even with recent 3D devices.     

一种基于CSMA/CD的优先级随机分割的综合业务局域网协议

提出了一种基于CSMA／CD的优先级随机分割的综合业务局域网协议。经分析比较结果表明，其性能优于许多现有的LAN协议，适于综合业务高速局域网。     

Multimodality visualization of medical volume data

New developments in 3-D volume acquisitions are creating a rapidly increasing demand for integrating multimodality 3-D visualization. In order to accomplish routine clinical multimodality visualization, many issues have to be dealt with, such as techniques for accurate spatial registration, integrated representation, suitable graphical user interfaces, and obtaining adequate rendering speeds. The aim of this experience paper is 2-fold. First, it presents various results from our research on multimodality visualization/registration. Second, this paper explicitly addresses practical problems and findings related to software development and multimodality registration/visualization. We hope that this will give colleagues a better understanding in some of these issues based on our experience, including notably our mistakes.     

融合存储系统的设计与实现

设计并实现了IPSAN和FCSAN的融合存储控制器,支持存储协议交换和存储虚拟化功能,实现异构应用服务器对异构存储资源的透明访问．设计并实现了融合式存储容灾原型系统．通过对存储容灾系统原型的测试,验证了基于融合存储控制器构建存储容灾系统的合理性与可行性．