Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity

A five point pharmacophore was generated using PHASE for a series of nitroaromatic compounds and their congeners as antitubercular agents. The generated pharmacophore yielded significant 3D‐QSAR model with r² of 0.890 for a training set of 92 molecules. The model also showed excellent predictive power with correlation coefficient Q² of 0.857 for a test set of 31 compounds. The pharmacophore indicated that presence of a nitro group, a piperazine moiety, one aromatic ring feature and two acceptor features are necessary for potent antitubercular activity. The pharmacophore was supported by electronic property analysis using density functional theory (DFT) at B3LYP/3–21*G level. Molecular electrostatic profile of the compounds was consistent with the generated pharmacophore model, particularly appearance of localized negative potential regions near both the oxygen atoms of nitro group extending laterally to the isoxazole ring system/amide bond in the most active compounds. Calculated data further revealed that all active compounds have smaller LUMO energies located over the nitro group, furan ring, and isoxazole ring/amide bond attached to it. Higher negative values of LUMO energies concentrated over the nitro group are indicative of the electron acceptor capacity of the compounds, suggesting that these compounds are prodrugs and must be activated by TB‐nitroreductase. The results obtained from this study should aid in efficient design and development of nitroaromatic compounds as antitubercular agents. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Physics-based simultaneous retrieval of atmospheric temperature-humidity profiles and land surface temperature-emissivity by integrating Terra/Aqua MODIS measurements

Atmospheric temperature-humidity profiles and land or sea surface temperature are coupled actions in the earth system process. Based on the numerical perturbation form of the atmospheric radiative transfer equation, a physics-based algorithm is pre- sented to integrate four pairs of MODIS measurements from the Terra and Aqua satellites to retrieve simultaneously atmospheric temperature-humidity profile, land-surface temperature and emissivity. Three pairs of MODIS data at two field sites in China, Luancheng...     

Interaction properties of complex modified Korteweg-de Vries (mKdV) solitons

Interaction properties of complex solitons are studied for the two U(1)-invariant integrable generalizations of the modified Korteweg-de Vries (mKdV) equation, given by the Hirota equation and the Sasa-Satsuma equation, which share the same traveling wave (single-soliton) solution having a sech profile characterized by a constant speed and a constant phase angle. For both equations, nonlinear interactions in which a fast soliton collides with a slow soliton are shown to be described by 2-soliton solutions that can have three different types of interaction profile, depending on the speed ratio and the relative phase angle of the individual solitons. In all cases, the shapes and speeds of the solitons are found to be preserved apart from a shift in position such that their center of momentum moves at a constant speed. Moreover, for the Hirota equation, the phase angles of the fast and slow solitons are found to remain unchanged, while, for the Sasa-Satsuma equation, the phase angles are shown to undergo a shift such that the relative phase between the fast and slow solitons changes sign.     

Effect of C60 ion sputtering on the compositional depth profiling in XPS for Li(Ni,Co,Mn)O2 electrodes

The performance of a Li-ion cell strongly depends on the solid-electrolyte interface (SEI) on electrodes. The depth distribution of composition in SEI is normally determined by means of X-ray Photoelectron Spectroscopy (XPS) via Ar ion sputtering. Recently, a new kind of ion gun using C60 ions as sputtering source was introduced. In this report, a comparison between the effects of these two kinds of ion guns on the quantification of Li(Ni,Co,Mn)O₂ electrodes was made. It was found that the C60 ion gun is more suitable for analyzing the composition and chemical state of Li(Ni,Co,Mn)O₂ electrode since that it causes lower chemical damage in the superficial layer.     

Efficient statistical inference for partially nonlinear errors-in-variables models

In this paper, we consider the partially nonlinear errors-in-variables models when the non- parametric component is measured with additive error. The profile nonlinear least squares estimator of unknown parameter and the estimator of nonparametric component are constructed, and their asymptotic properties are derived under general assumptions. Finite sample performances of the proposed statistical inference procedures are illustrated by Monte Carlo simulation studies.     

固体棒状热容激光器的热分析

 计算出固体棒状热容激光器在不同散热边界条件下的温度分布和随时间的演变,与实验测量的结果进行了对比。计算结果表明：激光器工作在热容模式时,不同散热边界条件下激光介质内的温度分布在激光发射期间区别不大,激光发射期间,激光介质内的温度分布主要取决于泵浦光的吸收。但是散热过程中的不同散热边界条件下温度分布演化大不相同,此时的温度分布主要取决于散热边界条件。     

用时间-边界跟踪模型确定抗蚀剂显影后的轮廓分布

文章提出了时间一边界跟踪模型的定义,阐述了用该模型确定抗蚀剂显影后的轮廓分布的方法,并给出了模拟计算结果.     

菲佐测风激光雷达及风速反演算法

 研制了基于菲佐干涉仪的测风激光雷达系统,并使用高斯拟合法和最大似然法反演风速,对两种风速反演方法进行了分析,结果表明：风速较小时,两种方法具有相似的风速反演精度,但高斯拟合法收敛快、受条纹信噪比影响较小;风速较大时,高斯拟合法会由于条纹移出而产生较大误差,而最大似然法在处理风速较大情况时具有优势。实际风速测量时,应根据风速估计值的大小,采用两种方法分别处理大风速和小风速时的情况。最后,使用研制的测风激光雷达系统和风速反演算法,得到了1.5 km以内的大气风速廓线。     

基于内源性致香物质和化学计量学的烟草感官评价研究

采用主成分分析法结合遗传算法和神经网络,建立了基于烟草内源性致香物质的感官质量评价预测模型。利用气相色谱-质谱(GC-MS)技术对超临界萃取-分子蒸馏所得烟草精油中的内源性致香组分进行定性定量分析,汇总各类致香指标后,对其进行主成分分析;以提取所得5个主成分的得分作为输入变量,感官评吸分数作为输出变量,分别使用标准BP神经网络和遗传算法(GA)优化的BP神经网络建立预测模型。对比实验结果表明,GA优化后的模型预测效果更优,其预测值与实验值间的相关系数为0.96,预测均方根误差为1.81,说明GA-BP模型具有更好的拟合能力和预测能力,该模型能有效地预测烟草精油的感官品质。