熵函数导出方法的研究（Ⅲ）

熵函数是热力学中一个有特殊重要意义的状态函数,关于它的导出方法的讨论一直很活跃,除了传统Ｃａｒｎｏｔ循环导出法外,还可归纳了７种新的导出方法,多变数公理法和统计导出法是其中的２种方法,并以化学热力学的进展,作为对“熵函数导出方法的研究”课题的延迟和结束语。     

分子亲脂-亲水性的量子化学描述II. 氨基酸侧链的亲水指标和亲脂指标

在启发式亲脂势HMLP(heuristicmolecularlipophilicitypotential)的基础上提出了分子、分子片段和原子的亲水指标和亲脂指标.计算出了20个天然氨基酸侧链的亲水、亲脂指标和亲水、亲脂表面积,并用线性自由能函数表达氨基酸侧链的溶剂化自由能,?Gsol,=b0 b1Li b2Hi b3Si b4Si.应用线性自由能函数和氨基酸侧链的亲水和亲脂! -i指标,计算了20个氨基酸残基的3种相转移自由能(蒸气-水、蒸气-正辛醇、正辛醇-水)和正辛醇-水分配系数logPow,取得了与实验值高度一致的良好效果.HMLP的亲水和亲脂指标是HMLP的指标化,扩展了这一方法的使用范围.氨基酸侧链的亲水、亲脂指标和线性自由能函数有望用于生物大分子受体与配体的结合自由能的估算、蛋白质的结构与功能、蛋白-蛋白相互作用和识别的研究.     

Grid-type metal ion architectures: functional metallosupramolecular arrays

Recent advances in supramolecular coordination chemistry allow access to transition-metal complexes of grid-type architecture comprising two-dimensional arrays of metal ions connecting a set of organic ligands in a perpendicular arrangement to generate a multiple wiring network. General design principles for these structures involve the thermodynamically driven synthesis of complex discrete objects from numerous molecular components in a single overall operation. Such supramolecular metal ion arrays combine the properties of their constituent metal ions and ligands, showing unique optical, electrochemical, and magnetic behavior. These features present potential relevance for nanotechnology, particularly in the area of supramolecular devices for information storage and processing. Thus, a dense organization of addressable units is represented by an extended "grid-of-grids" arrangement, formed by interaction of grid-type arrays with solid surfaces.     

A preliminary investigation on materials informatics

The concept of materials informatics is presented and expounded for the first time. Main tasks and research areas of materials informatics are listed and stated.The significance of developing materials informatics is discussed. Suggestions for developing this new discipline are put forward.     

浅析图书情报学术资源的免费获取

介绍了如何从博客、开放存取、中国科技论文在线等处获取图书馆学、情报学方面的免费资源的方法,以供图书馆学专业人员参考。     

面向文物鉴定本体的基础模型与建模环境

建立面向文物鉴定本体的基础模型环境是文物数字化和建立数字博物馆的基础,其核心文物鉴定基本模型(FMA2)是一个关于可移动文物结构化组织的概念及概念间关系的领域本体,包含了从构成文物器物的材料对象以及与它们关联的非材料实体(时间、空间、面、线和点),用以描述文物器物结构化的关系.提出了基本模型及其建模环境包括本体的定义及方法论、一个四元组的高级模式、一组准则和基于帧的创作环境.建议FMA2作为文物信息学的一种参考本体,以使在文物鉴定中不同的观点能相互关联,矫正在文物信息学本体中现有的和新发现的本体,并提供用于表示文物功能的结构化模板,使文物数字化过程中统一语义标注并提高本体的重用性.     

含有晶体场作用的混合XXZ自旋模型纠缠特性

通过引入Negativity概念,研究了含有晶体场相互作用的混合XXZ自旋模型的纠缠特性.讨论了温度T、晶体场相互作用d和各向异性参数Δ对纠缠度的影响.结果表明,温度T影响系统纠缠度的最大值N(ρ)max,温度越低N(ρ)max越大;晶体场相互作用和各向异性作用降低了系统纠缠度的最大值N(ρ)max,但是却提高了系统出现纠缠时的临界温度和纠缠度最大时的温度Tmax.     

对当前信息学网络教学的几点反思

从网络教学观念、信息道德教育、网络课堂和网络信息检索四方面探讨了当前信息学网络教学中存在的问题。     

Using a pharmacophore representation concept to elucidate molecular similarity of dopamine antagonists

The pharmacophoric concept plays an important role in ligand-based drug design methods to describe the similarity and diversity of molecules, and could also be exploited as a molecular representation scheme. A three-point pharmacophore method was used as a molecular representation perception. This procedure was implemented for dopamine antagonists of the D(2) receptor subtype. The molecular structures of the antagonists included in this analysis were categorized into two structurally distinct classes. Using structural superposition with internal energy minimization, two pharmacophore models were deduced. Based on these two models other D(2) antagonists that fulfil them were derived and studied. This procedure aided the identification of the common 3D patterns present in diverse molecules that act at the same biological target and the extraction of a common molecular framework for the two structural classes. The pharmacophoric information was found to be suitable for guiding superposition of structurally diverse molecules, using a more biologically meaningful selection of the targeting points.     

浅论信息源与情报学发展的关系

介绍了信息源的概念及其几个主要发展阶段,探讨了信息源的主要研究领域及其规律,阐述了信息源的改变对情报学发展的影响。