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1.
Estrogen-related receptor α (ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, molecular dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was positively correlated with the biological activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biological activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists.  相似文献   
2.
软件缺陷预测是软件工程中的一个研究热点问题,通常软件缺陷预测的研究工作主要关注于软件模块是否存在缺陷和软件模块存在缺陷的数量。目前软件缺陷数量研究主要集中在基于缺陷数的软件模块排序。为提高软件模块排序的准确度,提出一种回环软件缺陷数量预测模型。此模型主要包括回环特征选择和缺陷预测两部分。在回环特征选择部分,将改进的密度峰值聚类算法和包裹式特征选择方法相结合,以回环的方式动态的选出最优特征,并训练学习器;陷预测部分采用反距离加权集成的方式得到预测结果。实验结果表明,此模型相比于LRCR、GRCR、LR、MLP、GP、NBR、ZIP分别提升了10.36%、28.74%、13.51%、36.61%、25.30%、60.14%、54.72%,有助于提高软件缺陷预测准确性。  相似文献   
3.
The calculation of the rheological parameters of fresh cement pastes plays a key role in understanding the rheology of cement-based mixes. Because cement paste is not a simple Bingham fluid, a suitable nonlinear model must be found for characterizing its flow. A test system in which the rotational speed or shear rate can be changed in multiple steps is regarded as a suitable rheological test protocol because the paste reaches a steady state. Furthermore, theoretical derivations show that the solution of the Couette inverse problem corresponding to the modified Bingham model and the Herschel–Bulkley (H-B) model is complex. However, a comparative analysis revealed that the yield stress of fresh paste could easily be obtained through a calculation process based on a Parabolic model. This study presents the complete calculation procedure for this model. The influence of the plug flow is considered, and test points with low minimum shear stress (τmin) are excluded. Finally, the accuracy of the proposed method is verified through comparisons with the results obtained using mini-cone slump tests. These results show that the dynamic yield stress calculated using the expression of the Couette inverse problem based on the Parabolic model in consideration of the plug flow is very close to the yield stress obtained using the mini-cone slump flow test. This proves that the proposed method could precisely characterize the dynamic yield stress of cement pastes.  相似文献   
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This article focuses on analytic solutions for Newtonian fluid flow with slip and mass transpiration on a porous stretching sheet using the differential transform method and Pade approximants of an exceptionally nonlinear differential equation. The impacts of different parameters including mass transpiration (suction/injection), Navier's slip, and Darcy number parameters on the velocity of the liquid and tangential stress are discussed. A comprehensive comparison of our results with the previous one in the literature is made, and the results showed good agreement. An investigation is conducted of a combination of magnetic liquids that are conceivably pertinent for wound medicines, skin repair, and astute coatings for natural gadgets. It is found that there is a decrease in the velocity profiles and the boundary layer thickness for the case of suction.  相似文献   
6.
A pattern net assisted mapping artificial neural network (PAMANN) model for estimation of parameters in problem with large data (1300 × 121 matrix size) is reported. A pattern net-based multilayer perceptron neural network (MLPNN) model for clustering the data, followed by mapping MLPNN model for mapping the target with the input, is developed as PAMANN model. A heat transfer problem with combined mode conduction and radiation in porous medium is solved numerically, and is called direct model. In the inverse model, a PAMANN model is developed by using data generated through the direct model. The PAMANN model is able to estimate two parameters (extinction coefficient β and convective coupling P2) after taking temperature profile as input. The model is tested for different number of neurons in hidden layer, and different levels of noise in input data. Twelve different algorithms are explored in training of mapping MLPNN, and compared for performance. Levenberg–Marquardt algorithm is found to estimate the parameters with high accuracy, but took high CPU time. Bayesian regularization is found to consume very high CPU time with moderate accuracy in estimation of parameters. Variations in hidden layer neuron number and noise in input data, were done to analyze the performance of mapping MLPNN with different training algorithms. Algorithms O-Step Secant, conjugate gradient with Polak-Ribiére updates, and conjugate gradient with Fletcher-Reeves updates are able to handle all variations of noise and number of neurons in hidden layer, with good accuracy of estimation and low CPU time consumption. Under high computational resource LM algorithm can be used for all cases. Up to 0.99132 value of regression coefficient is obtained in mapping MLPNN model with 15 hidden neurons, indicating the high accuracy of the model. With the help of PAMANN model, highly accurate (absolute error 1.78%) estimation of parameters is obtained. The model can handle upto 1% noise in input data, while giving accurate results.  相似文献   
7.
基于硅介质柱型光子晶体,采用时域有限差分方法(FDTD),探究高斯光束在光子晶体界面的逆古斯汉欣(GH)位移。通过在光子晶体下表面添加硅透镜,研究高斯光束的入射角度、硅透镜的曲率半径以及温度对光子晶体逆GH位移的影响。研究结果表明,发生最大逆GH位移的角度大于几何理想全反射角。添加焦点位于光子晶体表面中心的硅透镜可以使逆GH位移显著增强,且当硅透镜的曲率半径为170时,逆GH位移增大为不加透镜时的1.7倍。研究不同入射角度下温度对光子晶体的逆GH位移的影响发现,当高斯光束的入射角为26o时,逆GH位移随着温度的变化最大且线性度较好,便于温度监测。  相似文献   
8.
以研制的塔式太阳能热发电站定日镜表面清洁作业的车载清洁移动机械臂为研究对象,建立运动学模型并分析其逆解集。采用遗传算法求解车载清洁移动机械臂逆解,在解决多解问题时,利用“多移动小关节,少移动大关节”的原则进行约束,并求出最优解,对机械臂的轨迹规划提供基础。实验证明该文采用的算法能得到可行的最优解,并使得关节1的移动最小,提高清洁机械臂的控制度,满足实际清洁要求。  相似文献   
9.
细颗粒粉体下料时受气固流体力学作用在料仓出口附近形成逆压力梯度,使得粉体下料流率实验值远低于理论预测值。而且该压力梯度力直接测量较困难,对模型修正和发展提出了挑战。以玻璃微珠、流化催化裂化(FCC)催化剂颗粒、褐煤和聚氯乙烯(PVC)颗粒为实验材料,首先开展粉体静力学与动力学测试,借助休止角(AOR)、豪斯纳比(HR)和卡尔流动指数(CFI)多个粉体流动性判据综合分析不同粉体的流动特性;在分析粉体料仓出口附近气固流动特征的基础上,结合Jenike流动与不流动判据,将作用在细颗粒粉体上的逆压力梯度力引入到拱应力平衡方程;进一步,提出了利用迭代算法获得逆压力梯度力的方法,实现了对逆压力梯度力与粉体料仓下料流率的预测。建立的粉体下料流率模型考虑了气固流体动力学作用对粉体下料流动的影响,有效改善了传统模型对细粉体流率预测偏高的问题,模型预测偏差从60%以上降低至±20%。  相似文献   
10.
抓取规划和控制是机械臂抓取系统中的难点。为了有效的解决这两个问题,本文提出一种基于机器视觉和单片机相结合的机械臂抓取系统。首先利用前期视觉测量成果对目标定位,然后设计了一种软件接口将目标表面三维信息进行可视化,并通过人为经验手动选择一个良好的抓取点;再结合逆运动学求解和轨迹规划算法,利用单片机驱动舵机使机械臂末端执行器移动到抓取点并完成抓取任务。实验结果表明,该系统成本低、并且目标形状不受限制,达到了预期效果。  相似文献   
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