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A new method is presented for the calculation of octanol/water partition coefficients. On the basis of summation of atomic contributions, our algorithm, namely; XLOGP, also incorporate correction factors into the calculation. Multivariate regression analysis was performed on a training database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is 0.37. The result shows that our model is accurate enough for logP estimation in QSAR studies. Compared to other similar approaches, our method gives better results and is more convenient to use. 相似文献
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采用二氯甲烷为溶剂,无水碳酸钾为缚酸剂,在25℃温和条件下,以2-苯基-4-甲基喹啉铱(III)氯桥二聚体[(4m2pq)2Ir(μ-Cl)2Ir(4m2pq)2]和乙酰丙酮(Hacac)进行配位,反应合成了新型铱(Ⅲ)配合物[(4m2pq)2Ir(acac)]。通过核磁共振氢谱(1H NMR)、碳谱(13C NMR)、X射线单晶衍射等确定分子结构,利用紫外-可见吸收光谱、发射光谱对其光物理性质进行研究。结果表明:(4m2pq)2Ir(acac)的单晶结构属三斜晶系,空间群为P1;(4m2pq)2Ir(acac)在二氯甲烷溶液中呈橙光发射,发射峰为597 nm,磷光寿命0.33μs,量子效率达50.4%。以(4m2pq)2Ir(acac)为客体掺杂在CBP中,制备了结构为ITO/NPB(30 nm)/CBP:(4m2pq)2Ir(acac)(质量分数6%和8%,20 nm)/BCP(10 nm)/Alq3(20 nm)/LiF(1 nm)/Al(150 nm)的橙色磷光有机电致发光器件,器件的最大亮度达到39 667 cd/m2,发射峰位于597 nm,最大电流效率为14.2 cd/A,最大功率效率为8.1 lm/W。 相似文献
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Based on amino acid addition model, a set of hydrophobicity contributions of amino acids was obtained from the multivariate linear regression analysis of peptides' octanol/water partition coefficients. Multivariate regression was performed on a training set of 219 peptides including dipeptides to pentapeptides which we compose 21 natural amino acids. The correlation coefficients for the whole set fitting are 0. 978 and 0- 974, for log P and log D respectively. In addition, a new test method -evolution test-for regression analysis was discussed. The result of evolution test for amino acid addition model shows the advantage of this new test method. 相似文献
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我们发展了一种名为KIAb(Keyword-based Identification of Antibodies)的方法用于自动识别Protein Data Bank(PDB)中的抗体结构。该方法通过读取PDB格式的文件,查找与抗体相关的特定关键词并做出判断。我们使用该方法从PDB中识别出780个结构文件,经人工检查其中767个为抗体,成功率高达98.3%。结果基本包括了抗体结构数据库Summary of Antibody Crystal Structures(SACS)中收录的所有条目,而且还包括该数据库没有收录的34个抗体结构。因此该方法对PDB数据库中抗体的识别更为完备而且具有很低的假阳性率。 相似文献
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Theoretical study of thermoelectric properties of MoS2Theoretical study of thermoelectric properties of MoS2Theoretical study of thermoelectric properties of MoS2 下载免费PDF全文
We systematically studied the thermoelectric properties of MoS2 with doping based on the Boltzmann transport theory and first-principles calculations. We obtained an optimal doping region (around 1019 cm-3) for thermoelectric properties along in-plane and cross-plane directions. MoS2 in the optimal doping region has a vanishingly small anisotropy of ther- mopower possibly due to the decoupling of in-plane and cross-plane conduction channels, but big anisotropies of electrical conductivity cr and electronic thermal conductivity ke arising from the anisotropic electronic scattering time. The ~ is comparable to the lattice counterpart k1 in the plane, while tq dominates over tee across the plane, The figure of merit ZT can reach 0.1 at around 700 K with in-plane direction preferred by doping. 相似文献
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端元提取技术在高光谱图像压缩中的应用 总被引:3,自引:0,他引:3
高光谱图像海量数据如何实现大比例有效压缩是限制其应用的主要问题之一,而现有有损压缩方法存在大压缩比与光谱特性信息准确保留的矛盾,即使现有最优有损压缩方法也不能够得到令人满意的结果。文章基于混合像元分解的思想提出基于端元提取技术的数据有损压缩方法来解决该矛盾,首先用顶点成分分析(VCA)方法提取场景中地物的端元光谱,根据各端元与观测像元之间的光谱间余弦角相似性度量方法估计各端元的丰度,接着对端元光谱及丰度数据进行无损压缩,最后利用JPEG2000有损压缩方法对高光谱图像的所有单波段图像进行空间维大比例有损压缩。AVIRIS高光谱图像的仿真结果表明,压缩比得到大幅度提高,光谱信息得到有效恢复。在实现压缩比为50∶1时,大部分像元的光谱角误差在2%左右。 相似文献