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5-取代丙二酸亚异丙酯的结构研究——5-(苯亚甲基)-2,2-二甲基-1,3-二氧杂环己烷-4,6-二酮的晶体结构和电子结构以及分子力学构象分析
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作者 董南 蔡国强 +4 位作者 吴念慈 黄宪 胡盛志 陈明旦 麦松威 《科学通报》 EI CAS CSCD 北大核心 1989年第8期587-590,共4页
近年来丙二酸亚异丙酯被广泛地用于有机合成,文献[1]至[4]报道了5-取代丙二酸亚异丙酯新的合成方法,文献[5]提出了六元环(1,3-二氧杂环-4,6-二酮)中有2,2,5,5位取代基时为椅式构象。为了解释5-取代丙二酸亚异丙酯的核磁共振谱,我们测定... 近年来丙二酸亚异丙酯被广泛地用于有机合成,文献[1]至[4]报道了5-取代丙二酸亚异丙酯新的合成方法,文献[5]提出了六元环(1,3-二氧杂环-4,6-二酮)中有2,2,5,5位取代基时为椅式构象。为了解释5-取代丙二酸亚异丙酯的核磁共振谱,我们测定了它们的晶体结构。本文报道了C_(13)H_(12)O_4(在5-取代位上有双键)的结构测定、量子化学CNDO/2计算,讨论了该化合物的反应性能,以及用分子力学进行了构象分析。 展开更多
关键词 丙二酸丙酯 晶体结构 学构象分析
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A mechanical model for the role of the neck linker during kinesin stepping and gating
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作者 WANG HaiYan HE ChenJuan 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2011年第12期2230-2236,共7页
In this paper, considering the different elastic properties in the attached head and the free head, we propose a physical model, in which the free head undergoes a diffusive search in an entropic spring potential form... In this paper, considering the different elastic properties in the attached head and the free head, we propose a physical model, in which the free head undergoes a diffusive search in an entropic spring potential formed by undocking the neck linker, and there are asymmetric conformational changes in the attached head formed by docking the neck linker to support the load force and bias the diffusive search to the forward direction. By performing the thermodynamic analysis, we obtain the free energy difference between forward and backward binding sites. And using the Fokker-Planck equation with two absorbing boundaries, we obtain the dependence of the ratio of forward to backward steps on the backward force. Also, within the Michaelis-Menten model, we investigate the dependence of the velocity-load relationship on the effective length of the junction between the two heads. The results show that our model can provide a physical understanding for the processive movement of kinesin. 展开更多
关键词 entropy spring KINESIN Fokker-Planck equation
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