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A generalized Padé approximation method of solving homoclinic and heteroclinic orbits of strongly nonlinear autonomous oscillators 下载免费PDF全文
An intrinsic extension of Pad′e approximation method, called the generalized Pad′e approximation method, is proposed based on the classic Pad′e approximation theorem. According to the proposed method, the numerator and denominator of Pad′e approximant are extended from polynomial functions to a series composed of any kind of function, which means that the generalized Pad′e approximant is not limited to some forms, but can be constructed in different forms in solving different problems. Thus, many existing modifications of Pad′e approximation method can be considered to be the special cases of the proposed method. For solving homoclinic and heteroclinic orbits of strongly nonlinear autonomous oscillators, two novel kinds of generalized Pad′e approximants are constructed. Then, some examples are given to show the validity of the present method. To show the accuracy of the method, all solutions obtained in this paper are compared with those of the Runge–Kutta method. 相似文献
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Molecular Dynamics Simulation of Temperature-dependent Flexibility of Thermophilic Xylose Isomerase 总被引:1,自引:0,他引:1 下载免费PDF全文
构建了嗜热栖热菌木糖异构酶与底物木糖的复合物模型,并运用NAMD2.5软件对其在300 和360 K下进行了10 ns的分子动力学模拟. 对该酶的回旋半径、亚基间相互作用及残基柔性进行了计算与统计分析,确定了该酶在360 K时柔性残基及区域. 研究发现与300 K相比,360 K时木糖异构酶中B-因子增幅较大的残基主要可分为两组:一组位于催化结构域,是由残基55~80组成的helex-loop-helix区域,另一组位于其亚基界面上. 研究表明高温下该酶催化结构域回旋半径增加,可能加速了活性中心的运动从而有利于D-木糖的异构化反应.在360 K时亚基界面上减少了8个氢键和5个离子对,这可能也是高温下其整体结构刚性下降并且活性升高的主要原因,该结果也对文献报道的该酶E372G突变体冷适应的实验现象进行了解释. 研究结果揭示了嗜热栖热菌木糖异构酶温度和结构柔性之间的关系. 相似文献
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在1BXB结构基础上, 通过分子对接方法构建木糖异构酶与抑制剂木糖醇的复合物模型, 为合理设计解除木糖醇对木糖异构酶的抑制及进一步揭示木糖醇对该酶抑制机理提供参考. 相似文献
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