基于微扰近似的圆锥表面光散射*

由Hueygen原理出发,介绍了粗糙表面的光散射特性.基于微扰近似,在不考虑遮蔽效应和圆锥顶点的散射情况下,分析了圆锥物体的光散射特性,推导了圆锥物体对平面光的散射场解析表达式.计算了圆锥表面在高度起伏均方根不同情况下对1.06μm光波的散射,并且得到了入射角一定的情况下,不同观察方向的散射光强分布曲线.结果表明,在观察方位角不变时,圆锥的散射光强随观察角顶角的增加先增大后减小|在观测方位角一定时,散射光强随高度起伏均方根的增加而减小,且随观察方位角呈对称分布.     

Assessing the similarity of ligand binding conformations with the Contact Mode Score

Structural and computational biologists often need to measure the similarity of ligand binding conformations. The commonly used root-mean-square deviation (RMSD) is not only ligand-size dependent, but also may fail to capture biologically meaningful binding features. To address these issues, we developed the Contact Mode Score (CMS), a new metric to assess the conformational similarity based on intermolecular protein-ligand contacts. The CMS is less dependent on the ligand size and has the ability to include flexible receptors. In order to effectively compare binding poses of non-identical ligands bound to different proteins, we further developed the eXtended Contact Mode Score (XCMS). We believe that CMS and XCMS provide a meaningful assessment of the similarity of ligand binding conformations. CMS and XCMS are freely available at http://brylinski.cct.lsu.edu/content/contact-mode-score and http://geaux-computational-bio.github.io/contact-mode-score/.     

基于微扰近似的圆锥表面光散射

由Hueygen原理出发,介绍了粗糙表面的光散射特性.基于微扰近似,在不考虑遮蔽效应和圆锥顶点的散射情况下,分析了圆锥物体的光散射特性,推导了圆锥物体对平面光的散射场解析表达式.计算了圆锥表面在高度起伏均方根不同情况下对1.06μm光波的散射,并且得到了入射角一定的情况下,不同观察方向的散射光强分布曲线.结果表明,在观察方位角不变时,圆锥的散射光强随观察角顶角的增加先增大后减小;在观测方位角一定时,散射光强随高度起伏均方根的增加而减小,且随观察方位角呈对称分布.     

Characterization of [Rh(PhCOCHCOCH2CH2CH3)(CO)2] by X-ray crystallography, a computational and a statistical study

[Rh(PhCOCHCOCH₂CH₂CH₃)(CO)₂] is characterised by crystallographic and density functional theory computational methods. The experimental structure is compared to the calculated structure, as well as to the structurally similar compound [Rh(PhCOCHCOCH₂CH₃)(CO)₂] using root-mean-square calculations and a half-normal probability plot analyses.     

双模型结合进一步降低预测均方根误差和均方根相对误差的方法

前期研究工作提出了以预测均方根相对误差最小为回归目标的方法(Minimization of prediction relative error,MPRE),它能使得预测结果的均方根相对误差更小.偏最小二乘法(Partial least squares,PLS)是以预测均方根误差为回归目标,能使得预测结果的均方根误差更小.基于多模型结合的思想,提出将MPRE与PLS相结合的双模型结合多元校正方法.本方法步骤为:(1)分别采用MPRE与PLS法对校正集建模;(2)计算阈值;(3)分别采用已建立好的MPRE与PLS模型进行预测;(4)将预测结果与阈值进行比较,得到预测结果.通过对酒精的近红外光谱与汽油紫外光谱进行定量分析结果表明,本方法可进一步减小预测均方根误差与相对误差.     

基于残差分布度量的M矮星细分类研究

恒星光谱分类是天文数据处理中一项非常重要的工作,主要对海量光谱巡天数据按照其物理性质进行分类。利用残差分布度量的方法对LAMOST巡天中观测到的 M矮星光谱进行细分类研究。残差分布度量是一种光谱间的距离度量方法,计算光谱之间的距离时,先将两条光谱进行归一化处理,之后计算对应波长采样点处的残差,最终以残差分布的标准差作为光谱之间的距离。使用LAMOST DR2中释放的M矮星光谱进行细分类实验。实验结果表明,残差分布度量方法能比较准确地对M矮星光谱数据进行细分类。还研究了信噪比、离群点以及残差标准化系数等因素对分类结果的影响。     

Controlling the diffusion of micro-volume Pb solution on hydrophobic polyurethane membrane for quantitative analysis using laser-induced breakdown spectroscopy (LIBS)

This work reports a novel controlling mechanism of analyte diffusion in a micro volume solution (100 μL) into a hydrophobic membrane. This study was designed to facilitate the liquid–solid conversion using membrane for laser-induced breakdown spectroscopy (LIBS) in quantitatively analyzing aqueous lead (Pb) pollutant. Herein, we used the same analyte (Pb) solution applied on one side of the membrane (back side) to enhance the diffusion of the analyte administered from the other side (front side). The membrane was confirmed hydrophobic with contact angles ranged from 104.6°±1.3° to 106.28°±1.7°, where its morphology had smooth surface and randomly distributed small pores. We found the limit of detection (LOD) to reach 184.2 mg/L derived from a calibration curve with Pb I (405.7 nm) line intensity as the dependent variable, where the root-mean-square-errors (RMSE) and correlation (R²) were 1.08 M and 0.999, respectively. In comparison, the membrane back side with distilled water achieved LOD as low as 134.53 mg/L obtained from the similar calibration curve (RMSE = 5.8 M; R² = 0.986). Further analysis using the LIBS spectra confirmed the role of the analyte ion on the back side of the membrane in enhancing the analyte diffusion.     

An updated geometric build-up algorithm for solving the molecular distance geometry problems with sparse distance data

An updated geometric build-up algorithm is developed for solving the molecular distance geometry problem with a sparse set of inter-atomic distances. Different from the general geometric build-up algorithm, the updated algorithm re-computes the coordinates of the base atoms whenever necessary and possible. In this way, the errors introduced in solving the algebraic equations for the determination of the coordinates of the atoms are controlled in the intermediate computational steps. The method for re-computing the coordinates of the base atoms based on the estimation on the root-mean-square deviation (RMSD) is described. The results of applying the updated algorithm to a set of protein structure problems are presented. In many cases, the updated algorithm solves the problems with high accuracy when the results of the general algorithm are inadequate.