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331.
3D-QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis(CoMFA)
Comparative molecular field analysis (CoMFA),a three dimensional quantitative structure-activity relationship (3D-QSAR) method was applied to a series of diindolylmethane(DIM) analogs to study the relationship between their structure and their induction of CYP 1A1-associated ethoxyresorufin-O-deethylase(EROD) activity.A DISCO model of pharmacophore was derved to guide the superposition of the compounds.The coefficient of cross-validation (q^2) and non cross-validation(r^2) for the model established by the study are 0.827 and 0.988 respectively,the value of variance ratio (F) is 103.53 and standard error estimate (SEE)is 0.044.These values indicate that the CoMFA model derived is significant and might have a good prediction for the catalytic activity of DIM compounds.As a consequence,the predicted activity values of new designed compounds were all higher than that of the reported value. 相似文献
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许多标准和公开出版物中都用双指数函数描述高空核电磁脉冲典型波形。通过数值方法,研究了双指数函数一项重要的性质。根据该性质,详细讨论了高空核电磁脉冲模拟波形数值拟合中,双指数函数特征参数与脉冲峰值、前沿、后沿以及半宽等物理参数的关系,从而提出一种简单有效的脉冲参数计算方法。通过IEC标准中规定的高空核电磁脉冲参数的估计与一个实测高空核电磁脉冲模拟波形的数值拟合,验证了该方法的有效性和可靠性。该方法能够适应多种峰值、前沿和半宽的高宽核电磁脉冲模拟波形的数值拟合。 相似文献
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336.
This paper is concerned with further relaxations of the stability analysis of nonlinear Roesser-type two-dimensional (2D) systems in the Takagi-Sugeno fuzzy form. To achieve the goal, a novel slack matrix variable technique, which is homogenous polynomially parameter-dependent on the normalized fuzzy weighting functions with arbitrary degree, is developed and the algebraic properties of the normalized fuzzy weighting functions are collected into a set of augmented matrices. Consequently, more information about the normalized fuzzy weighting functions is involved and the relaxation quality of the stability analysis is significantly improved. Moreover, the obtained result is formulated in the form of linear matrix inequalities, which can be easily solved via standard numerical software. Finally, a numerical example is provided to demonstrate the effectiveness of the proposed result. 相似文献
337.
Application of DEM modified with enlarged particle model to simulation of bead motion in a bead mill
We applied the discrete element method (DEM) of simulation modified by an enlarged particle model to simulate bead motion in a large bead mill. The stainless-steel bead mill has inner diameter of 102 mm and mill length of 198 mm. The bead diameter and filling ratio were fixed respectively at 0.5 mm and 85%. The agitator rotational speed was changed from 1863 to 3261 rpm. The bead motion was monitored experimentally using a high-speed video camera through a transparent mill body. For the simulation, enlarged particle sizes were set as 3-6 mm in diameter. With the DEM modified by the enlarged particle model, the motion of enlarged particles in a mill was simulated.The velocity data of the simulated enlarged particles were compared with those obtained in the experiment. The simulated velocity of the enlarged particles depends on the virtual frictional coefficient in the DEM model. The optimized value of the virtual frictional coefficient can be determined by considering the accumulated mean value. Results show that the velocity of the enlarged particles simulated increases with an increase in the optimum virtual frictional coefficient, but the simulated velocity agrees well with that determined experimentally by optimizing the virtual frictional coefficient in the simulation. The computing time in the simulation decreases with increased particle size. 相似文献
338.
Studies on the Molecular Chain Conformation Stability of Aminated Konjac Glucomannan 总被引:2,自引:0,他引:2
Konjac glucomannan (KGM) was aminated by 2-chloroethyl-amine (CEA) as reagent so as to study the influence of concentration of CEA (based on the amount of KGM), concentration of NaOH, reaction time and temperature on the extent of amination. And the molecular simulation technology was adopted to analyze the conformation stability of aminate (AKGM). The results indicate that when the amount of CEA is higher, the extent of amination is higher. The optimum concentration of NaOH, reaction time and temperature are 10% NaOH, 70 ℃ and 45 rain, respectively. IR shows KGM is successfully aminated. The conformation of AKGM is in a random clew-like shape. 相似文献
340.