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  systematic search
    Molecular mechanics calculation and molecular dynamic study of two pyrazolin β diketone ligands were carried out by using systematic search and simulated kinetics programs. 1 Phenyl 3 methyl 4 (4 chlorobenzoyl) pyrazolin 5 one(compound A) and 1 phenyl 3 methyl 4 (4 nitrobenzoyl) pyrazolin 5 one(compound B) were synthesized.
    利用系统搜索和模拟退火程序对 1 -苯基 -3-甲基 -4 -( 4-氯苯甲酰基 ) -吡唑啉 -5 -酮和 1 -苯基 -3-甲基 -4 -( 4-硝基苯甲酰基 ) -吡唑啉 -5 -酮两个吡唑啉 β-二酮分子进行分子力学计算和分子动力学研究 .
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    A SIMPLIFIED SYSTEMATIC SEARCH METHOD AND ITS APPLICATION IN PEPTIDE CONFORMATIONAL ANALYSIS
    简化的系统搜索法及其在构象分析中的应用
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    The pharmacophore model of the title compounds was built by constrained systematic search program. It is very similar to the model determined through the template (M 22) obtained from DISCO model involving 9 different skeleton PSII inhibitors.
    对反式氰基丙烯酸酯系列活性分子采用限制性系统搜索方法确定的药效团模型 ,与 9类不同骨架结构的光系统 抑制剂 DISCO模型中的反式氰基丙烯酸酯分子(M- 2 2 )的活性构象为模板所确定的药效团模型是非常相近的。
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  systematic search
Method: An augmented systematic search of electronic databases was conducted, and the methods and results of the studies identified were reviewed.
      
No systematic search has been conducted for ectoparasitic nematodes on Lepidoptera in tropical Africa or Asia.
      
Widely used solving procedures, as the Davis-Putnam-Loveland-Logemann (DPLL) algorithm, perform a systematic search for a solution, through a sequence of trials and errors represented by a search tree.
      
The systematic search for the protective effect of the two monovalent haptens mentioned above is likely to provide, in certain cases, additional protection, assuring an even higher degree of security.
      
The systematic search for new short-lived isomeric states has been continued by irradiation of an additional 32 selected elements with 26 MeV bremsstrahlung.
      
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The efficiency and the effectiveness of a 3D searching system can be dramatically influenced by the conformational searching algorithm used in the system. Genetic algorithm and POWELL method are compared about their conformational search utility in a 3D searching system-3DFS developed in our laboratory. The search results of five typical queries suggest that the algorithm choice depends on the requirement, because these two algorithms illustrate advantages in the term of either speed or hit number.

在三维结构搜索中采用何种算法作构象搜索对系统的搜索速度和命中率有极大的影响。本文在自行研制的三维结构搜索系统3DFS的基础上对遗传算法和POWELL法的构象搜索能力进行了比较。五个典型药效团的搜索结果表明,两种算法在速度和优化能力上各有优势,应视系统的要求区别使用。

The pharmacophore model of the title compounds was built by constrained systematic search program. It is very similar to the model determined through the template (M 22) obtained from DISCO model involving 9 different skeleton PSII inhibitors. The CoMFA calculations to the active conformation molecule from two methods were proceeded respectively. PM3 quantum chemistry calculation was taken, the result shows that the electronic structures of two conformers obtained from different methods are almost identical....

The pharmacophore model of the title compounds was built by constrained systematic search program. It is very similar to the model determined through the template (M 22) obtained from DISCO model involving 9 different skeleton PSII inhibitors. The CoMFA calculations to the active conformation molecule from two methods were proceeded respectively. PM3 quantum chemistry calculation was taken, the result shows that the electronic structures of two conformers obtained from different methods are almost identical. The structure activity relationship was studied on electrostatic, steric field and electronic structure. The research result provides the important information for molecular design.

对反式氰基丙烯酸酯系列活性分子采用限制性系统搜索方法确定的药效团模型 ,与 9类不同骨架结构的光系统 抑制剂 DISCO模型中的反式氰基丙烯酸酯分子(M- 2 2 )的活性构象为模板所确定的药效团模型是非常相近的。对两种方法所获得的活性构象分子进行了 Co MFA研究 ,其结果是一致的。采用 PM3方法进行了量子化学计算 ,计算结果表明两种模型的构象分子具有相近的电子结构 ,根据分子静电场、立体场和电子结构探讨了该类抑制剂的构效关系。

A new method of conformational analysis is introduced using computer chemical simulation, in which the systematic search, random search of molecular mechanics and annealing simulation, quenching simulation of molecular dynamics are emphasized. In the rational drug molecular design, it can be used to distinguish the molecular conformation of ligand and its acceptor.

简介了几种利用计算机图形技术研究化合物分子构象的新方法。重点介绍了分子力学计算方法中的系统搜索、随机搜索方法和分子动力学计算方法中的模拟淬火、模拟退火等新技术 ,为药物分子设计中受体与配体分子构象的识别提供了合理可行的方法。

 
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