Limitations of the Clausius‐Mossotti function used in dielectrophoresis and electrical impedance studies of biomacromolecules

Dielectrophoresis (DEP) studies have progressed from the microscopic scale of cells and bacteria, through the mesoscale of virions to the molecular scale of DNA and proteins. The Clausius‐Mossotti function, based on macroscopic electrostatics, is invariably employed in the analyses of all these studies. The limitations of this practice are explored, with the conclusion that it should be abandoned for the DEP study of proteins and modified for native DNA. For macromolecular samples in general, a DEP theory that incorporates molecular‐scale interactions and the influence of permanent dipoles is more appropriate. Experimental ways to test these conclusions are proposed.     

基于LQG控制的整车8-DOF系统振动分析

建立了整车8-DOF系统动力学模型,考虑了主动悬架控制,并增设了主动座椅控制,设计了车辆主动悬架系统的LQG控制器。基于Matlab仿真平台建立了整车8-DOF系统动力学仿真模型,对所得最优控制策略下的动态响应进行了仿真验证。仿真结果表明:为了改善人椅系统质心及车身质心的跳振性能需要在一定程度上弱化各轮轮胎动位移性能。从控制效能上来看,该最优控制器能够满足各行驶状态下对悬架性能的要求,改善了车辆的行驶平顺性。     

疏松砂岩油藏大孔道定性识别新方法研究

疏松砂岩油藏在长期注水开发过程中,往往伴随着大孔道的出现,这严重影响了油藏水驱开发效果,制约了采出程度的进一步提高,因此,大孔道识别及有效封堵成为该类油藏急需解决的关键问题.通过研究分析,确定了影响大孔道从形成到发展的7种主要静态因素,以及标志大孔道形成的6种主要动态因素.将层次分析法及灰色关联法相结合,分别计算静态及动态因素的权重,建立了全新的大孔道定性识别模型.示踪剂监测结果验证了该方法的实用性和有效性.     

Unsymmetrical Pyrene‐Fused Phthalocyanine Derivatives: Synthesis,Structure, and Properties

Novel pyrene‐fused unsymmetrical phthalocyanine derivatives 2,3,9,10,16,17‐hexakis(2,6‐dimethylphenoxy)‐22,25‐diaza(2,7‐di‐tert‐butylpyrene)[4,5]phthalocyaninato zinc complex Zn[Pc(Pz‐pyrene)(OC₈H₉)₆] ( 1 ) and 2,3,9,10‐tra(2,6‐dimethylphenoxy)‐15,18,22,25‐traza(2,7‐di‐tert‐butylpyrene)[4,5]phthalocyaninato zinc compound Zn[Pc(Pz‐pyrene)₂(OC₈H₉)₄] ( 2 ) were isolated for the first time. These unsymmetrical pyrene‐fused phthalocyanine derivatives have been characterized by a wide range of spectroscopic and electrochemical methods. In particular, the pyrene‐fused phthalocyanine structure was unambiguously revealed on the basis of single crystal X‐ray diffraction analysis of 1 , representing the first structurally characterized phthalocyanine derivative fused with an aromatic moiety larger than benzene.     

Quinazoline Derivatives Designed as Efflux Pump Inhibitors: Molecular Modeling and Spectroscopic Studies

Multidrug resistance of bacteria is a worrying concern in the therapeutic field and an alternative method to combat it is designing new efflux pump inhibitors (EPIs). This article presents a molecular study of two quinazoline derivatives, labelled BG1189 and BG1190, proposed as EPIs. In silico approach investigates the pharmacodynamic and pharmacokinetic profile of BG1189 and BG1190 quinazolines. Molecular docking and predicted ADMET features suggest that BG1189 and BG1190 may represent attractive candidates as antimicrobial drugs. UV-Vis absorption spectroscopy was employed to study the time stability of quinazoline solutions in water or in dimethyl sulfoxide (DMSO), in constant environmental conditions, and to determine the influence of usual storage temperature, normal room lighting and laser radiation (photostability) on samples stability. The effects of irradiation on BG1189 and BG1190 molecules were also assessed through Fourier-transform infrared (FTIR) spectroscopy. FTIR spectra showed that laser radiation breaks some chemical bonds affecting the substituents and the quinazoline radical of the compounds.     

基于一维数据逐段均匀条件下的参考分布研究

聚类分析中一个重要的问题是估计聚类数,GS方法通过参考分布对聚类数进行合理的估计,解决了其他聚类方法无法对应分为一类的数据进行分类的问题,具有更好的分类效果;目前已通过理论证明得出,在分布为对数凹且一维情况下,GS方法的参考分布为均匀分布,而有关其在其他条件下的参考分布研究较少;针对这一情况,提出解决一维且逐段均匀条件下GS方法的参考分布问题,以类内平方和为评价标准,通过拉格朗日乘数法求解与问题等价的优化问题,理论证出条件下总体均匀分布是类内平方和最大的情况,进而得出对于一维数据,逐段均匀条件下的参考分布仍为均匀分布的结论。     

Kinetic Analysis of the Hydrolysis of Pentose-1-phosphates through Apparent Nucleoside Phosphorolysis Equilibrium Shifts**

Herein, we report an addition to the toolbox for the monitoring and quantification of the hydrolytic decay of pentose-1-phosphates, which are known to be elusive and difficult to quantify. This communication describes how apparent equilibrium shifts of a nucleoside phosphorolysis reaction can be employed to calculate hydrolytic loss of pentose-1-phosphates based on the measurement of post-hydrolysis equilibrium concentrations of a nucleoside and a nucleobase. To demonstrate this approach, we assessed the stability of the relatively stable ribose-1-phosphate at 98 °C and found half-lives of 1.8–11.7 h depending on the medium pH. This approach can be extended to other sugar phosphates and related reaction systems to quantify the stability of UV-inactive and hard-to-detect reaction products and intermediates.     

Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

基于突变级数法的福州市某区土壤重金属污染综合评价

以福州市某区土壤为研究对象,采用突变级数法对福州市某区土壤重金属污染进行评价,依据主成分分析对评价因子进行选择,整个评价指标体系避免了人为确定权重的主观性.结果表明:福州市某区土壤重金属污染目前整体呈现一个较为良好的态势,但有部分地区处于"病态"状况.距离该区中心较近的西客站、李园天桥、远洋以及于山、东街口到靠近郊区的燎原、三角埕、鼓山等地的污染的综合隶属值呈递增的趋势,表明距离城市中心越近的土壤重金属污染越为严重.