van der Weyden
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Besselink MG, van Santvoort HC, Buskens E, Boermeester MA, van Goor H, Timmerman HM, Nieuwenhuijs VB, Bollen TL, van Ramshorst B, Witteman BJ, Rosman C, Ploeg RJ, Brink MA, Schaapherder AF, Dejong CH, Wahab PJ, van Laarhoven CJ, van der Harst E, van Eijck CH, Cuesta MA, Akkermans LM, Gooszen HG; Dutch Acute Pancreatitis Study Group.
Besselink镁,范Santvoort慧聪, Buskens英, Boermeester马,范古尔小时, Timmerman陛下, Nieuwenhuijs VB中,博伦的TL ,范瓦Ramshorst乙, Witteman北京,罗斯曼, Ploeg雷诺,布林克马, Schaapherder自动对焦, Dejong甲烷,瓦哈卜PJ ,范Laarhoven希杰范德尔Harst英,范Eijck甲烷,奎斯塔马, Akkermans长征, Gooszen汞;荷兰急性胰腺炎的研究小组。
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Besselink MG, van Santvoort HD, Buskens E, Boermeester MB, van Goor H, Timmerman HM, Nieuwenhuijs VB, Bollen TL, van Ramshorst B, Witteman BJ, Rosman D, Ploeg RJ, Brink MB, Schaapherder BF, Dejong DH, Wahab PJ, van Laarhoven DJ, van der Harst E, van Eijck DH, Duesta MB, Bkkermans LM, Gooszen HG; Dutch Bcute Pancreatitis Study Group.
Besselink毫克,范Santvoort HD,Buskens E,Boermeester马、货车Goor H,Timmerman HM,Nieuwenhuijs VB组合成的TL型、货车、营运Ramshorst B,Witteman Rosman 1061 Ploeg刃具、边缘,马,Schaapherder房颤、Dejong DH,Wahab PJ,范Laarhoven DJ,安迪·Eijck Harst E,麻萨诸塞州,Bkkermans廖建忠、Duesta汞、荷兰、Gooszen激光柱急性胰腺炎研究小组。
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From the calculations, it can be found that the van der Waals interactions, the hydrophobic interactions, as well as the H-bonding interactions are crucial for the ligand binding. The 4-phenylamino group can produce strong van der Waals adn hydrophobic interactions with the nonpolar side chains of the residues deep in the binding cleft. The R^1 and R^2 substituents on the bicyclic chromophore can also produce strong van der Waals and hydrophobic interactions with the residues located at the exterior part of the binding pocket. Moreover, the two N atoms of the quinazoline can form H-bonds with EGFR, which will produce significant contribution to biological activities. The calculated nonbonded interactions between anilinoquinazolines and EGFR, as well as the information obtained from the predicted complexes, can interpret the structure-activities of the inhibitors well, which can afford us important information for structure-based drug design.
从模拟结果得到的抑制剂和靶酶之间的相互作用模式表明范德华相互作用、疏水相互作用以及氢键相互作用对抑制剂的活性都有重要的影响,抑制剂的苯胺部分位于活性口袋的底部,能够与受体残基的非极性侧链产生很强的范德华和疏水相互作用,抑制剂双环上的取代基团也能和活性口袋外部的部分残基形成一定的范德华和疏水性相互作用,而抑制剂喹唑啉环上的氮原子能和周围的残基形成较强的氢键相互作用,对抑制剂的活性有较大的影响,计算得到抑制剂和靶酶之间的非键相互作用能以及抑制剂和靶酶之间的相互作用信息能够很好地解释抑制剂活性和结构的关系,为全新抑制剂的设计提供了重要的结构信息。
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Van der Weyden, Rogier:范?德威登
胡奥 Rouault, Georges | 范?德威登 Van der Weyden, Rogier | 范布洛曼 Peter von Bl?men