Unraveling the mystery of efficacy in Chinese medicine formula: New approaches and technologies for research on pharmacodynamic substances

Traditional Chinese medicine (TCM) is the key to unlock treasures of Chinese civilization. TCM and its compound play a beneficial role in medical activities to cure diseases, especially in major public health events such as novel coronavirus epidemics across the globe. The chemical composition in Chinese medicine formula is complex and diverse, but their effective substances resemble “mystery boxes”. Revealing their active ingredients and their mechanisms of action has become focal point and difficulty of research for herbalists. Although the existing research methods are numerous and constantly updated iteratively, there is remain a lack of prospective reviews. Hence, this paper provides a comprehensive account of existing new approaches and technologies based on previous studies with an in vitro to in vivo perspective. In addition, the bottlenecks of studies on Chinese medicine formula effective substances are also revealed. Especially, we look ahead to new perspectives, technologies and applications for its future development. This work reviews based on new perspectives to open horizons for the future research. Consequently, herbal compounding pharmaceutical substances study should carry on the essence of TCM while pursuing innovations in the field.     

配位化学的创始与现代化

本文扼要介绍了韦尔纳配位理论的第一篇文章的内容，讨论了配位化学的发展和现代化。配合物稳定性决定于多种作用力与组分间的互补性和拓扑约束性。     

Rigid-body dynamics in the isothermal-isobaric ensemble: a test on the accuracy and computational efficiency

We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water as well as fully hydrated lipid bilayer systems have been undertaken to investigate the accuracy and efficiency of the algorithm. The rRB algorithm was shown to be superior to the state-of-the-art constraint-dynamics algorithm SHAKE/RATTLE/ROLL, with respect to computational efficiency. However, it was revealed that both algorithms produced accurate trajectories of molecules in the NPT as well as NVT ensembles, as long as a reasonably short time step was used. A couple of multiple time-step (MTS) integration schemes were also examined. The advantage of the rRB algorithm for computational efficiency increased when the MD simulation was carried out using MTS on parallel processing computer systems; total computer time for MTS-MD of a lipid bilayer using 64 processors was reduced by about 40% using rRB instead of SHAKE/RATTLE/ROLL.     

Compehensive two-dimensional gas chromatography (GC×GC) and its applicability to the characterization of complex (petrochemical) mixtures

In general, petrochemical products contain only a limited number of chemical classes of compounds (sample dimensionality). The enormous number of individual components within these classes, however, soon puts limitations upon a single chromatographic technique when it comes to adequate characterization of these products. Comprehensive two-dimensional gas chromatography (GC×GC) clearly opens the possibility of estimating the composition of hydrocarbon mixtures in a far more detailed fashion than hitherto possible. Although the emphasis of papers of GCxGC thus far almost exclusively applies to the unsurpassed peak-capacity, in the oil industry there is a need for characterization, rather than for analyzing all the individual compounds. In principle a GCxGC system can provide an almost perfect match between its intrinsic properties and the dimensionality of oil samples. To establish the applicability of GCxGC towards petrochemical analytical challenges, a commercially aavailable prototype instrument was subjected to an exhaustive characterization of a typical hydrocarbon precess stream and a fast characterization of a light gas oil. Although there are no fundamental limitations towards the quantitative aspects of a GCxGC system, this paper confines itself to qualitative results only. Quantitative aspects of GCxGC will be published in a forthcoming paper.     

Analysis of Petroleum Distillates from Fire Debris Using Supercritical Fluid Extraction with a Two‐Level Orthogonal Array Experimental Design

A supercritical fluid extraction (SFE) method was developed in the present study as an effective sample pretreatment technique of petroleum distillates from fire debris. Three petroleum distillates were used as target analytes, including 95 unleaded gasoline, kerosene, and premium diesel. An orthogonal array (L16) experimental design was adopted to separately evaluate primary SFE experimental factors. The SFE efficiencies of petroleum distillates at various extraction conditions were examined and the optimized SFE conditions were identified. Experimental results demonstrated that the optimized SFE method not only provided an effective extraction method for the spiked sample, but also successfully recovered residues of petroleum distillates from fire debris.     

Some results on regularity in vector optimization

In this paper we suggest an approach to regularity in, vector optimization which extends the one given in [9]; some necessary or sufficient regularity conditions are given for a wide class of nondifferentiable vector optimization problems which embraces the convex ones.     

蒸发器支撑板板孔精密测量系统

建立了蒸发器支撑板板孔精密测量系统,并提出了基于边缘约束条件的轮廓参量测量方法.首先采用图像处理技术将待测目标转化为二维离散坐标点,计算其最小外接矩形并对轮廓进行预定位;然后将轮廓分割成相互重合的"扩展邻域轮廓",建立以曲率角为原则的边缘约束算法对各轮廓段精确定界,实现对轮廓参量的精密测量.实验和误差分析表明,该系统测量准确度优于0.02mm,对具有复杂轮廓的零件参量测量有参考价值.     

Influences of aerodynamic loads on hunting stability of high-speed railway vehicles and parameter studies

The influences of steady aerodynamic loads on hunting stability of high-speed railway vehicles were investigated in this study.A mechanism is suggested to explain the change of hunting behavior due to actions of aerodynamic loads：the aerodynamic loads can change the position of vehicle system（consequently the contact relations）,the wheel/rail normal contact forces,the gravitational restoring forces/moments and the creep forces/moments.A mathematical model for hunting stability incorporating such influences was developed.A computer program capable of incorporating the effects of aerodynamic loads based on the model was written,and the critical speeds were calculated using this program.The dependences of linear and nonlinear critical speeds on suspension parameters considering aerodynamic loads were analyzed by using the orthogonal test method,the results were also compared with the situations without aerodynamic loads.It is shown that the most dominant factors a ff ecting linear and nonlinear critical speeds are different whether the aerodynamic loads considered or not.The damping of yaw damper is the most dominant influencing factor for linear critical speeds,while the damping of lateral damper is most dominant for nonlinear ones.When the influences of aerodynamic loads are considered,the linear critical speeds decrease with the rise of cross wind velocity,whereas it is not the case for the nonlinear critical speeds.The variation trends of critical speeds with suspension parameters can be significantly changed by aerodynamic loads.Combined actions of aerodynamic loads and suspension parameters also a ff ect the critical speeds.The effects of such joint action are more obvious for nonlinear critical speeds.     

Optimality theory for semi-infinite linear programming ∗

This paper presents an exhaustive approach to optimality theory in semi-infinite linear programming, placing a special emphasis on generality. After surveying optimality conditions for general problems, a detailed analysis is made of problems in which the coefficients are continuous functions of a parameter which varies on a compact set, adopting a feasible directions approach. Lastly, the case of analytical coefficients over an interval is considered in some detail.