Performance evaluation of the zero‐multipole summation method in modern molecular dynamics software

The zero‐multiple summation method (ZMM) is a cutoff‐based method for calculating electrostatic interactions in molecular dynamics simulations, utilizing an electrostatic neutralization principle as a physical basis. Since the accuracies of the ZMM have been revealed to be sufficient in previous studies, it is highly desirable to clarify its practical performance. In this paper, the performance of the ZMM is compared with that of the smooth particle mesh Ewald method (SPME), where the both methods are implemented in molecular dynamics software package GROMACS. Extensive performance comparisons against a highly optimized, parameter‐tuned SPME implementation are performed for various‐sized water systems and two protein–water systems. We analyze in detail the dependence of the performance on the potential parameters and the number of CPU cores. Even though the ZMM uses a larger cutoff distance than the SPME does, the performance of the ZMM is comparable to or better than that of the SPME. This is because the ZMM does not require a time‐consuming electrostatic convolution and because the ZMM gains short neighbor‐list distances due to the smooth damping feature of the pairwise potential function near the cutoff length. We found, in particular, that the ZMM with quadrupole or octupole cancellation and no damping factor is an excellent candidate for the fast calculation of electrostatic interactions. © 2018 Wiley Periodicals, Inc.     

Geographical discrimination of Glechomae Herba based on fifteen phenolic constituents determined by LC–MS/MS method combined with chemometric methods

Glechomae Herba (GH) is rich in bioactive phenolic constituents and is widely used for treatment of cholelithiasis, urolithiasis and dropsy. The simultaneous determination of phenolic constituents in GH from different geographical origins is significant for authentication and quality control purposes. In this study, we developed a strategy integrating targeted analysis and chemometric methods for quality evaluation and discrimination of GH from different geographical origins. Firstly, an accurate and reliable liquid chromatography–tandem mass spectrometry method was developed for simultaneous quantification of 15 phenolic constituents in GH from different geographical origins. The established method was well validated in terms of desirable specificity, linearity, precision and accuracy. Secondly, the quantitative data were subjected to principal component analysis and orthogonal partial least squares discriminant analysis. Thirdly, a heatmap visualization was employed for clarifying the distribution of 15 phenolic compounds in GH from different geographical origins. These results indicated that GH samples from Shandong province obviously differ from those from other provinces in the content of bioactive phenolic constituents. Collectively, the proposed platform might be a suitable tool for quality evaluation and discrimination of GH from different geographical origins, providing promising perspectives in tracking the formulation processes of traditional Chinese medicine products.     

Proficiency evaluation as a traceability link in chemical metrology

Traceability implies comparison of the results of measurements, or comparison to national or international measurement standards. One of several approaches that have been used in chemistry to provide for such comparisons is distribution of proficiency evaluation materials which have been measured by a reference laboratory. A newer approach is based on receipt and measurement at a reference laboratory of materials that have been produced and analyzed by other laboratories. Traceability concepts and approaches to realization will be described together with discussion of the relative merits of various approaches. Extension into metrological fields other than chemistry will also be explored. Received: 14 November 2000 Accepted: 11 December 2000     

Fingerprint and multicomponent quantitative analysis for the quality evaluation of Sibiraea angustata leaves by HPLC-DAD and HPLC-ESI-MS/MS combined with chemometrics

Sibiraea angustata leaves, known as a traditional Tibetan medicine, have been specially used in the treatment of indigestion and obesity. In the study, a simple and sensitive high-performance liquid chromatography (HPLC) method with a diode array detector (DAD) was established to solve the problem of lacking quality standard of S. angustata leaves, including the fingerprint analysis and quantification of six characteristic components. The analytical method was validated for linearity, repeatability, stability, recovery, and specificity. Seventeen raw samples and 1 processed sample of S. angustata leaves were collected from different locations of China to establish the fingerprint. The chemometric methods, including similarity analysis (SA), principal component analysis (PCA), and hierarchical clustering analysis (HCA), were applied to distinguish the 18 batches of S. angustata samples. The results successfully sorted these samples into five clusters and kept in line with each other. According to the result of the fingerprint analysis, 21 peaks were extracted to be the common peaks and most of them were identified by mass spectrometry (MS) with electron-spray ionization (ESI) in the negative mode. Meanwhile, the loading plot of PCA further indicated that the peaks of neochlorogenic acid, chlorogenic acid, ferulic acid, rutin, hyperin, and isoquercitrin played a greater role in the discrimination among the 21 peaks. So the six components mentioned above were investigated as index constituents to evaluate the quality of S. angustata leaves from different locations. The study demonstrated that the developed new method was a beneficial approach for authentication and quality evaluation of S. angustata leaves.     

Thermo-oxidative degradation of Nylon 1010 films: Colorimetric evaluation and its correlation with material properties

The thermo-oxidative aging behaviors of Nylon 1010 films were studied by various analytical methods, such as measuring the chromaticity, relative viscosity, carbonyl index, UV absorbance at 280 nm and elongation at break of the aged films. The thermo-oxidative aging plots of the results obtained via these various methods at different temperatures are subjected to the time-temperature superposition analysis, which are found to be well superposed. The b^* values are used as X axis and the other results, i.e., relative viscosity, carbonyl index, UV absorbance at 280 nm and elongation at break, are used as Y axis, respectively. The relationship between the b^* values and the other results is obtained, from which we can derive the changes of physical and chemical properties at different b^* values. Since the b^* values can be quickly determined by using a portable spectrophotometer, the on-line evaluation of the thermo-oxidative aging of Nylon 1010 can be realized.     

基于可拓和组合赋权的矿井通风系统优化评价

矿井通风系统具有随机性、模糊性和不确定性等特征,一般单一的赋权评价法难以对其进行准确的优化评价.采用模糊层次分析法和熵权法的组合赋权法不仅可以提升对目标评价的准确性还能避免单一赋权的偶然性和局限性,结合可拓学的优度评价法,依据优度排序,得到最优方案.事实证明,基于组合赋权的可拓评价模型较其他评价方法更为客观,评价结果更加符合实际,可为解决类似优化方案问题提供一种新思路和方法.     

改进差分进化算法求解装载率凹费用装箱问题

研究了广泛存在于物流作业中一类新型的装箱问题,主要特征体现在箱子使用费用是关于装载率的凹函数。为求解问题,提出了一种基于分组编码策略的改进差分进化算法,以避免常规实数和整数编码方法存在放大搜索空间的不足。针对分组编码策略,定制化设计了以促进优秀基因传播为导向的新型变异和交叉操作,另外还嵌入了以物品置换为邻域的自适应局部搜索操作以增强局部搜索能力。对以往文献给出算例在不同凹费用函数下进行测试,实验结果显示所提出的算法明显优于BFD启发式算法,并且较遗传算法也有显著性改进。     

线性规划中大M法的参数M估值问题

在线性规划的单纯形法中,为求初始的可行基有著名的大M法,即惩罚因子法.在通常的运筹学教材中,只说明当M充分大时,大M法是有效的,并没有给出参数M的确切估计值.现给出一个确定的常数M0,并证明当M>M0时,大M法收敛于原问题的最优解.     

我国企业管理创新方法智能评价系统构建

旨在分析我国企业复杂情景中管理创新方法的选择倾向性问题。使用多案例研究方法,通过扎根理论依次进行开放式、轴向、选择性译码和案例间对比分析,确定了我国企业管理创新方法的影响因素、范畴,得出了行业环境、团队创新精神、组织创新文化、企业战略选择的不同维度集成作用下企业对突变式或渐进式管理创新方法选择的机理和概念模型;以案例研究结论为依托,使用人工神经网络的方法分别对突变式和渐进式管理创新方法构建智能评估预测系统,为企业进行管理创新方法类型选择的决策或验证提供理论依据。