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Epothilones belong to a class of novel microtubule stabilizing and anti-mitotic agents, which have a paclitaxel-like mechanism of action. A three-dimensional quantitative structure-activity relationship (3D-QSAR) model was built for epothilones by the method of comparative molecular field analysis (CoMFA) combined with the flexible docking technology. The docking CoMFA model gave a good cross-validated value of q2=0.784 with an optimized component of 6 and the conventional correlation coefficient of r^2=0.985. The statistical results show that the model has good ability to predict the activity of the studied compounds. At last, the docking CoMFA model was analyzed through contour maps complemented with MOLCAD-generated active site potential surface in the α,β-tubulin receptor, which can provide important information for the structure-based drug design. 相似文献
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曾有报道在Belousov-Zhabotinsky (BZ)体系的实验研究中未实现超混沌。但 通过不同类型的变量耦合方式,我们在该体系的Montanatar模型中得到了超混沌发 现无论采用何种耦合方式,只要耦合强度足够小,均能得到超混沌。另外,对两个 所产生的超混沌BZ体系,在全变量耦合、双变量耦合及K-B空间标量耦合法的策略 下,均实现了同步调制,并且从横截Lyapunov指数判据理论给予验证。探索了个别 状态变量在耦合中对同步所起的作用。通过双变量耦合发现[Ce~(4+)]不起作用; 通过K-B空间标量耦合法发现只有[Br~-]和[HBrO_2]的线性组合能起作用,可能由 于它们出现在同一个基元反应中。 相似文献
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以输油管线铺设费用最省为目标,通过建立非线性规划数学模型,得到了不同情形下管线铺设的最优设计方案.综合运用多元函数极值和三角函数相关知识得出了模型的精确解. 相似文献
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水化Na-蒙脱石和Na/Mg-蒙脱石的分子动力学模拟 总被引:2,自引:0,他引:2
利用分子动力学方法(MD)研究了Na-蒙脱石和Na/Mg-蒙脱石层间的补偿阳离子和水分子的结构及扩散性质. 模拟结果表明, 在一定水含量范围内Na-蒙脱石和Na/Mg-蒙脱石表现出不同的膨胀形式, 特别是层间水分子数目在48~72之间时, Na/Mg-蒙脱石的层间距比Na-蒙脱石有较为明显的增大. Na/Mg-蒙脱石两层水化物的层间水分子与Mg2+形成了明显的两层水合壳; 而与Na+只形成了一层平面的水合壳. 在Na/Mg-蒙脱石中, Na+和 Mg2+的扩散方式不同, Na+的扩散范围相对更广, 自扩散系数更大. Na/Mg-蒙脱石比相同水含量下的Na-蒙脱石层间水的自扩散系数小. 由于Mg2+和Na+对层间结构的强烈影响, 从而使有少量Mg2+取代Na+的Na/Mg-蒙脱石与Na-蒙脱石表现出不同的膨胀性质和层间物质的扩散性质. 相似文献
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The adaptive synchronization sc heme proposed by John and Amritkar was employed into the Belousov-Zhabotinsky(BZ)4-varibale-Montanator model system.By the parameter adjustment,chaos synchroniztion has been obtained ,Through calculating the transient time,the optimal combination of the stiffness constant and damping constant was obtained .Furthermore,the relationships among the transient time,conditional Lyapunov exponents,the stiffiness constant and damping constant were discussed ,Also ,the BZ system with the adaptive synchronization scheme might be used for the communication purposes. 相似文献
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