目的:建立可提示高活性5-HT重摄取抑制剂分子结构信息的三维定量构效关系模型,深入研究结构-活性间的关系,指导新化合物的设计。方法和结果:通过确定分子的药效构象,与选定的模板分子(sertraline)进行atom to atom叠合,采用比较分子立...目的:建立可提示高活性5-HT重摄取抑制剂分子结构信息的三维定量构效关系模型,深入研究结构-活性间的关系,指导新化合物的设计。方法和结果:通过确定分子的药效构象,与选定的模板分子(sertraline)进行atom to atom叠合,采用比较分子立场分析法建立67个5-HT重摄取抑制剂的3D-QSAR模型,模型的交叉验证相关系数Rcv2=0.614,传统相关系数R2=0.988,F=456.172,标准偏差SEE=0.134。结论:该模型在一定程度上反映了结合部位的性质要求,解释了已有的构效关系,并对同类化合物的预测能力较好,系数等势图映射的受体结合部位的性质对新化合物的设计具有一定的指导意义。展开更多
A new method of virtual ship assembly modeling which integrates ship three-dimensional design and ship construction planning was described in this paper. A workflow model of simulation modeling based on the virtual sh...A new method of virtual ship assembly modeling which integrates ship three-dimensional design and ship construction planning was described in this paper. A workflow model of simulation modeling based on the virtual ship assembly process was also established; furthermore, a method of information transformation between the ship three-dimensional design and ship construction plan was formulated. To meet the requirements of information sharing between different systems in the ship virtual assembly, a simulation database was created by using the software engineering design method and the relational data model. With the application of this database, the information of ship three-dimensional design, construction planning, and virtual assembly can be integrated into one system. Subsequently, this new method was applied as a tool to simulate the virtual assembly of a ship, and the results guarantee its rationality and reliability.展开更多
We propose a new Geographic Information System (GIS) three-dimensional (3D) data model based on conformal geometric algebra (CGA). In this approach, geographic objects of different dimensions are mapped to the corresp...We propose a new Geographic Information System (GIS) three-dimensional (3D) data model based on conformal geometric algebra (CGA). In this approach, geographic objects of different dimensions are mapped to the corresponding basic elements (blades) in Clifford algebra, and the expressions of multi-dimensional objects are unified without losing their geometric meaning. Geometric and topologic computations are also processed in a clear and coordinates-free way. Under the CGA framework, basic geometrics are constructed and expressed by the inner and outer operators. This expression combined geometrics of different dimensions and metric relations. We present the structure of the framework, data structure design, and the data storage, editing and updating mechanisms of the proposed 3D GIS data model. 3D GIS geometric and topological analyses are performed by CGA metric, geometric and topological operators using an object-oriented approach. Demonstrations with 3D residence district data suggest that our 3D data model expresses effectively geometric objects in different dimensions, which supports computation of both geometric and topological relations. The clear and effective expression and computation structure has the potential to support complex 3D GIS analysis, and spatio-temporal analysis.展开更多
Available model of 3D-quantitative structure-activity relationship (3D-QSAR, the method of TopomerCoMFA) has been used to establish relationship between antioxidant performances of lubricating oil (trimethylolpropane ...Available model of 3D-quantitative structure-activity relationship (3D-QSAR, the method of TopomerCoMFA) has been used to establish relationship between antioxidant performances of lubricating oil (trimethylolpropane trioleate, TMPTO) with 15 kinds of amine additives and its molecular structure. Correlation coefficient of the cross-validation (include internal q2 and external qpred 2 ) and conventional correlation coefficient showed the model to be both stable and good predictive. The electron-donating group and larger steric effects group are adopted at the para-position or meta-position of amido on the benzene ring, and suitably decreasing the branch chain near the para-position, these indicate that the antioxidant performance of amine additives can be enhanced. The results not only can help us understanding the rule of antioxidant performance, but also providing guidance(s) to predict antioxidant performance of existing amine additives and to design or modify new amine additives in lubricating oil.展开更多
文摘目的:建立可提示高活性5-HT重摄取抑制剂分子结构信息的三维定量构效关系模型,深入研究结构-活性间的关系,指导新化合物的设计。方法和结果:通过确定分子的药效构象,与选定的模板分子(sertraline)进行atom to atom叠合,采用比较分子立场分析法建立67个5-HT重摄取抑制剂的3D-QSAR模型,模型的交叉验证相关系数Rcv2=0.614,传统相关系数R2=0.988,F=456.172,标准偏差SEE=0.134。结论:该模型在一定程度上反映了结合部位的性质要求,解释了已有的构效关系,并对同类化合物的预测能力较好,系数等势图映射的受体结合部位的性质对新化合物的设计具有一定的指导意义。
基金Supported by Key National Science & Technology Specific Projects under Grant No. 2008ZX05027-005-002
文摘A new method of virtual ship assembly modeling which integrates ship three-dimensional design and ship construction planning was described in this paper. A workflow model of simulation modeling based on the virtual ship assembly process was also established; furthermore, a method of information transformation between the ship three-dimensional design and ship construction plan was formulated. To meet the requirements of information sharing between different systems in the ship virtual assembly, a simulation database was created by using the software engineering design method and the relational data model. With the application of this database, the information of ship three-dimensional design, construction planning, and virtual assembly can be integrated into one system. Subsequently, this new method was applied as a tool to simulate the virtual assembly of a ship, and the results guarantee its rationality and reliability.
基金supported by National High Technology R & D Program of China (Grant No. 2009AA12Z205)Key Project of National Natural Science Foundation of China (Grant No. 40730527)National Natural Science Foundation of China (Grant No. 41001224)
文摘We propose a new Geographic Information System (GIS) three-dimensional (3D) data model based on conformal geometric algebra (CGA). In this approach, geographic objects of different dimensions are mapped to the corresponding basic elements (blades) in Clifford algebra, and the expressions of multi-dimensional objects are unified without losing their geometric meaning. Geometric and topologic computations are also processed in a clear and coordinates-free way. Under the CGA framework, basic geometrics are constructed and expressed by the inner and outer operators. This expression combined geometrics of different dimensions and metric relations. We present the structure of the framework, data structure design, and the data storage, editing and updating mechanisms of the proposed 3D GIS data model. 3D GIS geometric and topological analyses are performed by CGA metric, geometric and topological operators using an object-oriented approach. Demonstrations with 3D residence district data suggest that our 3D data model expresses effectively geometric objects in different dimensions, which supports computation of both geometric and topological relations. The clear and effective expression and computation structure has the potential to support complex 3D GIS analysis, and spatio-temporal analysis.
基金supported by the National Basic Research Program of China(Grant No.2013CB632303)the National Natural Science Foundation of China(Grant No.51505341)
文摘Available model of 3D-quantitative structure-activity relationship (3D-QSAR, the method of TopomerCoMFA) has been used to establish relationship between antioxidant performances of lubricating oil (trimethylolpropane trioleate, TMPTO) with 15 kinds of amine additives and its molecular structure. Correlation coefficient of the cross-validation (include internal q2 and external qpred 2 ) and conventional correlation coefficient showed the model to be both stable and good predictive. The electron-donating group and larger steric effects group are adopted at the para-position or meta-position of amido on the benzene ring, and suitably decreasing the branch chain near the para-position, these indicate that the antioxidant performance of amine additives can be enhanced. The results not only can help us understanding the rule of antioxidant performance, but also providing guidance(s) to predict antioxidant performance of existing amine additives and to design or modify new amine additives in lubricating oil.