Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework

The BiS algorithm is suggested for modeling the drug molecule orientation within a receptor cavity. It is based on the assumption of complementarity of the field created by biologically active compounds and the field of the responsive receptor. The comparison of predicted orientations of various biologically active compounds on the relevant receptors with the data of X-ray structural studies (Protein Data Bank) reveals that the results obtained with this approach surpasses those reported in the literature. The suggested technique made it possible to elucidate the details of the action mechanism of DNA antimetabolites, dihydrofolate reductase inhibitors. The dependence of the activity on the structural parameters of “ligand-receptor” complexes is determined.     

Synthesis of functional polymers—Vinylidene fluoride based fluorinated copolymers and terpolymers bearing bromoaromatic side‐group

The radical co‐ and terpolymerization of 4‐[(α,β,β‐trifluorovinyl)oxy]bromo benzene (TFVOBB) with 1,1‐difluoroethylene (or vinylidene fluoride, VDF, or VF₂), hexafluoropropene (HFP), perfluoromethyl vinyl ether (PMVE), and chlorotrifluroroethylene (CTFE) is presented. Although TFVOBB could be thermocyclodimerized, it could not homopolymerize under radical initiation. TFVOBB could be copolymerized in solution under a radical initiator with VDF or CTFE comonomers, while its copolymerization with HFP or PMVE were unsuccessful. The terpolymerization of TFVOBB with VDF and HFP, or VDF and PMVE, or VDF and CTFE also led to original fluorinated terpolymers bearing bromoaromatic side‐groups. The conditions of co‐ and terpolymerization were optimized in terms of the nature of the radical initiators, and of the nature of solvents (fluorinated or nonhalogenated). Various monomer concentrations in the co‐ and terpolymers were assessed by ¹⁹F and ¹H‐NMR spectroscopy. The thermal and physico chemical properties were also studied. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 5077–5097, 2004     

用VBA实现Auto CAD2002参数化三维造型设计

对参数化绘图的基本原理进行分析,介绍AutoCAD2002环境下运用VBA(VisualBa sicApplication)编程实现参数绘图的方法,实现了对渐开线圆柱齿轮三维造型设计的参数化。     

19F NMR study of relative polarities and reactivities of N-H,N-Hg,and N-Au bonds in 2-(4-fluorophenyl)benzimidazole and its PhHg and Ph3PAu derivatives in intermolecular exchange

It has been shown by the¹⁹F NMR method that the relative polarities of nitrogenelement bonds in 2-(4-fluorophenyl)benzimidazole and its PhHg and PPh₃Au derivatives increase in the order N-H19F NMR. It has been found that these reactions occur by a bimolecular associative mechanism and that the N-H bond is substantially less reactive than the N-Hg and N-Au bonds, which have identical reactivities within the limits of sensitivity of the method used.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1574–1580, August, 1995.This work was carried out with financial support from the Russian Foundation for Basic Research (Project No. 93-03-5528).     

芝麻素类型木脂素的合成研究Ⅳ2－苯基呋喃3，4－二羧酸二甲脂与格氏试剂反应的研究

研究了２－苯基呋喃－３，４－二羧酸二甲酯（２）与格氏试剂苯基溴化镁等（３）反应，生成酮基酸酯２－苯基－４－苯甲酰基呋喃－３－羧酸甲酯（１）的条件和方法。     

Fe_3Al的抗高温氧化和耐热腐蚀性能

在７００℃与８５０℃的高温下，Ｆｅ＿３Ａｌ金属间化合物表面形成了Ａｌ＿２Ｏ＿３保护膜，使其抗氧化性能远优于不妨钢，２％Ｃｒ（原子百分比）加入Ｆｅ＿３Ａｌ会导致氧化过程初期氧化速率的增高，在熔融的硫酸盐和高压锅炉的烟气中，Ｆｅ＿３Ａｌ的耐热腐蚀性能优于高温合金ＧＨ１３２．     

N—烃氧丙酰基四氢噻唑—2—硫酮的合成

在三聚氯氰存在下由烃氧丙酸与四氢噻唑-2-硫酮反应得到N-烃氧丙酰四氢噻哇-2-硫酮(2a-i),由2a,c-h与格氏试剂反应得到烃氧乙基苯基酮(3a,c-h).产物2a-i未见报道.     

三维动画课件在案例教学中的应用

《生产与运作管理》案例教学的案例一般均为实际问题,涉及的因素广泛、复杂.受单纯文字表达或平面图形静态表达的限制,加之缺乏实践经验,使学生对案情的理解往往产生较大的偏差,以至于难以充分发挥案例的作用.本文对采用三维动画课件的形式,立体、动态地表达案情,建立更为接近实际情况的动态模型,开展案例教学进行了探讨.结论是三维动画课件特别适合于运作管理案例教学,有利于显著提高MBA学员的教学参与程度,提高案例分析和方案设计的水平.     

Optimizing in the class of Fuller modified limited information maximum likelihood estimators

A general class of Fuller modified maximum likelihood estimators are considered. It is shown that this class possesses finite moments. Asymptotic bias and asymptotic mean squared error are derived using small-σ expansions. A simulation study is carried out to compare different estimators in this class with standard estimators.     

富马酸烷·3-PG酯抗氧化和防霉性能

在对没食子酸丙酯 (PG)的抗氧化活性、富马酸酯的防霉活性进行分析和预测的基础上 ,对其分子结构进行改造 ,设计出一类新型化合物———富马酸烷·3-PG酯 .对五种目标产物进行抗氧化和防霉性能测试的结果表明 ,它们均同时具有与没食子酸丙酯相当的抗氧化性能和与富马酸二甲酯相当的防霉性能 ,打破了以往抗氧化剂和防霉剂需分别添加的传统