QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA,CoMSIA and HQSAR

Quantitative structure–activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 active molecules featuring varied core structures. The model based on the naphthalene substructure alignment incorporating 19 molecules yielded the best model with a CoMFA cross validation value q² of 0.667 and a Pearson correlation coefficient r² of 0.976; a CoMSIA q² value of 0.616 and r² value of 0.985; and a HQSAR q² value of 0.652 and r² value of 0.917. A second model incorporating 34 molecules aligned using the benzene substructure yielded an acceptable CoMFA model with q² value of 0.5 and r² value of 0.991. Depending on the core structure of the molecule under consideration, new CYP1A2 inhibitors will be designed based on the results from these models.     

通道离子替换磷灰石固溶体比较晶体化学XRD研究

采用单相共沉淀法和隋性气体保护下的固相反应法制备了不同通道离子替换固溶体磷灰石[X₁-X₂AP]。利用XRD对通道离子替换磷灰石固溶体进行了比较晶体化学研究,结果表明:晶胞参数随通道离子半径的增大,a₀增大,c₀反而减小,且OH-ClAP和F-OHAP变化呈线性关系,符合Vegard定律,而F-ClAP在富F^-端的变化不呈线性关系;由于[PO₄]四面体沿[101]方向的滑移,c₀随a₀的变化而变化,且c₀^-2与a₀^-2呈线性关系[c₀^-2=-a₀^-2+3.2348]。     

英国CIE A-level化学教材与人教版高中化学教材中“有机化学”模块的比较研究

以中英2国高中化学教材中的有机化学模块为切入点，对英国CIE A-level化学教材与人教版高中《化学2（必修）》及《有机化学基础（选修5）》在该模块中的课程标准、结构体系、内容选取及组织呈现、栏目设计、典型知识点的编排等方面进行比较，分析英国CIE A-level化学教材的特色和优势。     

Safety margin criterion of nonlinear unbalance elastic axle system

IntroductionAtpresentanewanddevelopingsubject—chaoticdynamicsstartsabroadprospectforanalysisofnonlinearsystem[1～ 5 ].Largerotatingmachineryisatypicalnonlinearnon_autonomoussystem .Thesaferunofrotorsystemisofgreatsignificancetosociallifeandeconomicdevelopment.Thestabilityisthekeytosafeoperation .Thesafestabilityanalysisandcontrolforlargesystemisnotonlyamajorbasicresearchbutalsoisveryimportanttosolvethesafeproblemsinlifeandproduction[6 ,7].Soar,althoughmanymathematicians,mechanistsandengineer…     

含氮杂环类润滑油添加剂CoMFA-QSTR及CoMSIA-QSTR抗磨损性能模型的构建

依据摩擦学定量构效关系理论(QSTR),采用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)这两种方法研究了含氮杂环类润滑油添加剂的抗磨损性能的摩擦学三维定量构效关系(3D-QSTR),并建立了相应的3D-QSTR模型.结果表明:仅利用静电场构建CoMFA或CoMSIA模型时,模型预测能力最好,r~2,q~2均大于0.5.根据CoMFA或CoMSIA模型等高线图分析得出:分子静电场对含氮杂环类润滑油添加剂的抗磨损性能影响最大,在特定区域的引入带负电荷或带正电荷的基团将有助于抗磨性能的提高.     

基于关系契约的研发联盟收益分配问题

在关系契约框架下研究研发联盟的收益分配问题.结果表明,研发联盟一次性合作的收益分配方案应遵循绝对优势原则,即合作各方应能够得到与自身贡献相匹配的合理收益;而重复合作收益分配应遵循相对优势原则,即根据相对成本和相对效率确定收益分配率,应给予相对劣势成员比短期合作中更高的收益分配比例,虽然该比例仍低于相对优势成员.这些研究结论可用来修正研发联盟收益分配正式契约条款,有助于克服成员的背约冲动,维护研发联盟的长期稳定.     

关于山西旅游业发展的初步思考

简介了山西省发展旅游业的优势,分析了山西省旅游资源开发利用中存在的问题,就如何发展旅游业提出了可行性的建议。     

合理选择中文电子期刊数据库

对清华同方公司的中国期刊网全文数据库、重庆维普公司的中文科技期刊全文数据库和北京万方公司的万方数据——中国数字化期刊群在收录范围、检索功能、服务系统、价格等方面进行了比较分析,为图书馆在选择和使用上述数据库时提供了参考。     

服务业外商直接投资动因分析

从邓宁的国际生产折衷理论出发,从所有权优势,内部化优势以及区位优势的角度,并以中国为例,具体阐述了外商对华服务业直接投资的动因。     

Comparative Genomic Analysis Reveals Intestinal Habitat Adaptation of Ligilactobacillus equi Rich in Prophage and Degrading Cellulase

Ligilactobacillus equi is common in the horse intestine, alleviates the infection of Salmonella, and regulates intestinal flora. Despite this, there have been no genomic studies on this species. Here, we provide the genomic basis for adaptation to the intestinal habitat of this species. We sequenced the genome of L. equi IMAU81196, compared this with published genome information from three strains in NCBI, and analyzed genome characteristics, phylogenetic relationships, and functional genes. The mean genome size of L. equi strains was 2.08 ± 0.09 Mbp, and the mean GC content was 39.17% ± 0.19%. The genome size of L. equi IMAU81196 was 1.95 Mbp, and the GC content was 39.48%. The phylogenetic tree for L. equi based on 1454 core genes showed that the independent branch of strain IMAU81196 was far from the other three strains. In terms of genomic characteristics, single-nucleotide polymorphism (SNP) sites, rapid annotation using subsystem technology (RAST), carbohydrate activity enzymes (CAZy), and predictions of prophage, we showed that strain L. equi JCM 10991^T and strain DSM 15833^T are not equivalent strains.It is worth mentioning thatthestrain of L. equi has numerous enzymes related to cellulose degradation, and each L. equi strain investigated contained at least one protophage. We speculate that this is the reason why these strains are adapted to the intestinal environment of horses. These results provide new research directions for the future.