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分子对接     
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  molecular docking
     Molecular Docking Study of HIV-1 IN and Inhibitors
     HIV-1IN与抑制剂的分子对接研究
短句来源
     Molecular Docking and 3D-QSAR Research of Amidines of KARI Inhibitor
     脒类KARI酶抑制剂的分子对接和3D-QSAR研究
短句来源
     Molecular Docking of Xylitol and Xylose Isomerase from Thermus thermophilus and Model Analysis
     Thermus thermophilus木糖异构酶与木糖醇的分子对接及模型分析
短句来源
     Molecular docking and molecular dynamics simulationon cocaine binding with antibody 15A10
     可卡因与其降解抗体15A10的分子对接及分子动力学研究
短句来源
     CONCLUSION The utilization of the designed Sc3F3 should be dependable in the computer simulation and molecular docking research.
     Sc3F3的抑制效力约为 3F3Ab的 1/10。 结论 在计算机模拟及分子对接研究中使用本研究设计的单链抗体Sc3F3应是可靠的
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  molecule docking
     Molecule docking is one of the important simulation approaches and has many applications.
     在众多的模拟方法中,分子对接已成为其中非常重要而又受到广泛应用的方法之一。
短句来源
     Molecule docking is one of the importantsimulation approaches and has many applications.
     在众多的模拟方法中,分子对接已成为其中非常重要而又受到广泛应用的方法之一。
短句来源
     Grid Computing Technology Applied in Drug Molecule Docking
     网格计算技术在药物分子对接中的应用
短句来源
     The so-called molecule docking is to examine whether the two molecules can bind and predict the binding mode based on the three-dimensional structures of molecules.
     所谓分子对接就是已知两个分子的三维结构,考察它们之间是否可以结合,并预测复合物的结合模式。
短句来源
     Therefore, tPSODock was a highly effective molecule docking software and could be effectively applied to virtual screening of large databases.
     说明tPSODock在是一种高效的分子对接软件,可以用于大规模数据库的筛选工作,适合新药的开发和研制。
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  “分子对接”译为未确定词的双语例句
     METHODS The interactions of the compound ZZ 122 with cyclooxygenase 1 (COX 1) and cyclooxygenase 2 (COX 2) were modeled by docking method.
     方法 以化合物ZZ 12 2为例 ,应用分子对接方法模拟化合物与环氧化酶 1(COX 1)和环氧化酶 2 (COX 2 )的作用。
短句来源
     STUDIED ON DOCKING OF 5,6-DIARYL-2,3-DIHYDRO-1-PYRROLIZINONE DERIVATIVES WITH CYCLOOXYGENASE
     5,6-二芳基-2,3-二氢-1-吡咯里嗪酮类化合物与环氧化酶的分子对接研究
短句来源
     Docking and Molecular Dynamics Simulation Based on 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase
     6-羟甲基-7,8-二氢喋呤磷酸化酶的分子对接和分子动力学模拟研究
短句来源
     Docking studies of 1,5-diarylimidazole COX-2 inhibitors
     新型1,5-二芳基咪唑类制剂的分子对接研究
短句来源
     Synthesis, Crystal Structure and Biological Activity of N-(4-Methyl-pyrimidin-2-yl)-N′-2-(nitrophenylsulfonyl)urea and Its Docking with Yeast AHAS
     N-[2-(4-甲基)嘧啶基]-N′-2-硝基苯磺酰脲的合成、晶体结构、生物活性及其与酵母AHAS的分子对接
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  molecular docking
We have used molecular docking with HIV-1 RT as a tool to design putative non-nucleoside reverse transcriptase inhibitors (NNRTIs).
      
Molecular docking also reveals several other amino acid residues probably involved in the interaction with effectors.
      
Combination of molecular docking and molecular dynamics also clarified the nature of extremely effective phenol binding in the hydrophobic pocket of penicillin acylase, which lacked proper explanation from crystallographic experiments.
      
Molecular docking was performed using a number of ligands containing characteristic functional groups: formate ion, ammonia, ammonium ion, methanol, and methylamine.
      
Molecular docking was performed to reveal the possible binding mode or mechanism and suggested that guaiacol can strongly bind to human immunoglobulin (HIgG).
      
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  molecule docking
A review of protein-small molecule docking methods
      


that the dose packing in the interface of molecular docking is similar to that in the interior of proteins. Therefore, mothods applied to the prediction of side chain conformation in proteins such as the dead-end-elimination method can also be applied to the prediction of side chain conformation in the inteface of molecular docking . This assumption has ho tested by using 9 crystal structures. The results show that the assumption is basically correct. Application 2 Crystal structures of proteases and their...

that the dose packing in the interface of molecular docking is similar to that in the interior of proteins. Therefore, mothods applied to the prediction of side chain conformation in proteins such as the dead-end-elimination method can also be applied to the prediction of side chain conformation in the inteface of molecular docking . This assumption has ho tested by using 9 crystal structures. The results show that the assumption is basically correct. Application 2 Crystal structures of proteases and their corresponding inhibitors was rather successful. Out of 9 ligand structures, 7 structures had the correct trend in root-mean -square deviation. The authors also discoved that flexibility of the receptor structures is rela tively samll. Hence, the conformational change owing to the close packing in the interface is very small. Based on these results, the authors propose a new proedure for molecular docking,namely, after rigid body docking the prediction of the side chain conformation of the amino acid residues is added inhibitor complex structure shows that the signal to noise ratio has increased for the correct solution in molecular docking, relative to the wrong solutions.

假设分子对接面的紧密堆积类似于蛋白质内部的紧密堆积,因此用于蛋白质内部的侧链构象预测方法,如死端排除法,可应用于分子对接面内的侧链构象预测。应用9个晶体结构对这一假设进行检验,结果表明假设基本正确。对2个蛋白酶与抑制剂的应用比较成功。9个配体中的7个有正确的均方根差的趋势。还发现受体结构的柔性较小,说明由于对接面的紧密堆积产生的侧链构象变化很小。根据这些结果,提出一个新的分子对接流程图,即在刚体对接后加入对接面中氨基酸残基的侧链构象预测。对一个蛋白酶与抑制剂的复合结构的应用表明对接中的正确解的信号与噪音比相对错误解增加了。

The 3 D structure of human microplasminogen was predicted by the method of homology modeling. The binding sites of staphylokinase and microplasminogen were determined by high resolution genetic docking. This model is consistent with several known experimental properties of staphylokinase. To elucidate the function of NH 2 terminus of staphylokinase for further rational reconstruction, a NH 2 terminal deletion mutant of staphylokinase(ΔNSak) was designed . The soluble ΔNSak was achieved with fibrinolytic...

The 3 D structure of human microplasminogen was predicted by the method of homology modeling. The binding sites of staphylokinase and microplasminogen were determined by high resolution genetic docking. This model is consistent with several known experimental properties of staphylokinase. To elucidate the function of NH 2 terminus of staphylokinase for further rational reconstruction, a NH 2 terminal deletion mutant of staphylokinase(ΔNSak) was designed . The soluble ΔNSak was achieved with fibrinolytic activity. ΔNSak was purified by two step ion exchange chromatography. The purity was over 95% and the specific activity of ΔNSak was 9×10 4 IU/mg. These data suggest that the 15 NH 2 terminal amino acids of staphylokinase are not required for its plasminogen activating potential and the computer model is reasonable.

同源模建人微小纤溶酶原( microplasminogen , mplg) 的三维结构, 建立葡激酶(staphylokinase , Sak) 、mplg计算机分子对接的结构模型, 模型与已有的实验结果基本相符。为研究葡激酶 N 端结构与功能的关系, 进一步改造葡激酶分子, 根据复合物结构模型设计了 N 端缺失15 个氨基酸的葡激酶突变体(Δ N Sak) 。Δ N Sak 在大肠杆菌中以可溶性形式表达, 具有纤溶活性。工程菌发酵、压榨后, 经两步离子交换层析分离纯化, 可获纯度达95 % 以上、比活性为9 .0 ×104 I U/mg 的Δ N Sak , 与野生型 Sak 相似。这表明 N 端15 个氨基酸对葡激酶表现纤溶活性影响很小, 并再次验证了复合物结构模型的合理性。

AIM: To study exploratively a new type of HIV1 protease inhibitors, dissociative inhibitors. METHODS: The docking algorithm of computeraided molecular design as described in this paper. RESULTS: A series of peptidomimetics have been designed, not only to act on the terminal segments to block the assembly of the HIV1 PR homodimer but also to act on the activesite residues to inhibit the activity of the enzyme. The molecule PP30, Nphenylacetyl3,4dihydroxy3methyl2aminobutyryl{3carbamylethyl6isoquinolyl3,4dihydroxy5aminohexanoyl]}4(2benzoimidazolyl)2aminobutyric...

AIM: To study exploratively a new type of HIV1 protease inhibitors, dissociative inhibitors. METHODS: The docking algorithm of computeraided molecular design as described in this paper. RESULTS: A series of peptidomimetics have been designed, not only to act on the terminal segments to block the assembly of the HIV1 PR homodimer but also to act on the activesite residues to inhibit the activity of the enzyme. The molecule PP30, Nphenylacetyl3,4dihydroxy3methyl2aminobutyryl{3carbamylethyl6isoquinolyl3,4dihydroxy5aminohexanoyl]}4(2benzoimidazolyl)2aminobutyric acid, has the lowest interaction energy and may be a hopeful lead structure. CONCLUSION: Dissociative inhibitors are expected to inhibit the mutant HIV1 PR.

目的:探索性研究和设计HIV1蛋白酶新型抑制剂—解聚型抑制剂。方法:计算机辅助药物设计的分子对接方法。结果:设计的一系列拟肽分子既可阻挠HIV1PR二聚体的组装,又可抑制酶的活性。其中,PP30可作为候选先导物。结论:解聚型抑制剂有望抑制突变的HIV1PR。

 
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