Synthesis,molecular modeling,TD-DFT,antimicrobial, and in vitro therapeutic activity of new spherical nano-sized sulfonamide imine ligands and their zinc (II) and copper (II) complexes

A series of nanometer-sized spherical sulfonamide imine ligands HL ¹ -HL ⁵ and their copper and zinc complexes were synthesized and fully characterized based on elemental analyses, spectroscopic (UV/vis, FT-IR, NMR, EPR, SEM) studies, molar conductance and thermal analyses. Furthermore, computational studies of HL ¹ -HL ⁵ were carried out by the DFT/B3LYP method. TD-DFT, HOMO and LUMO energy values, chemical hardness, electronegativity, electrophilic index, softness, and other parameters were calculated. Screening against several pathogenic microorganisms indicated that HL ¹ exhibited high activity against the tested Gram-negative bacteria relative to other analogues and the inhibition activity is greater than the standard Gentamicin. Analogously, HL ² exhibited high potent activity against the tested Gram-positive bacteria. Copper complexes exhibited a higher potent activity than zinc analogues. Noteworthy, inhibition activity of [Cu ( L ³ )(OAc)] complex is higher than that of the standard Ampicillin. [Cu ( L ² )(OAc)] complex displayed a similar activity of the standard bactericides and fungicides in use. The complexes showed appreciated values of MIC against bacterial strains: B. subtilis (MIC = 0.4 μg / mL), E. coli and S. pneumonia (MIC = 1.95 μg / mL) and P. aeruginosa (MIC = 7.81 μg / mL). in vitro cytotoxic activities study proved that [Cu ( L ³ )(OAc)] complex exhibited appreciable activity versus (HEPG-2); IC₅₀ = 4.8 μg/ml, while [Cu( L ² )(OAc)] complex showed a high activity against (MCF-7); IC₅₀ = 6.2 μg/ml. These results could be considered as new findings of promising antitumor candidates for experimental chemotherapy.     

Second-Coordination Sphere Effects on Selectivity and Specificity of Heme and Nonheme Iron Enzymes

Mononuclear iron-containing enzymes are highly versatile oxidants that often react stereospecifically and/or regioselectively with substrates. Combined experimental and computational studies on heme monooxygenases, nonheme iron dioxygenases and halogenases have revealed the intricate details of the second-coordination sphere, which determine this specificity and selectivity. These second-coordination sphere effects originate from the positioning of the substrate and oxidant, which involve the binding of the co-factors and substrate into the active site of the protein. In addition, some enzymes affect the selectivity and reactivity through charge-stabilization from nearby bound cations/anions, an induced electric field or through the positioning of salt bridges and hydrogen-bonding interactions to first-coordination sphere iron ligands and/or the substrate. Examples of all of these second-coordination sphere effects in iron-containing enzymes and how these influence structure and reactivity are given.     

Interacting neural networks and the emergence of social structure

The article describes a computational model for the simulation of the emergence of social structure or social order, respectively. The model is theoretically based on the theory of social typifying by Berger and Luckmann. It consists of interacting artificial actors (agents), which are represented by two neural networks, an action net, and a perception net. By mutually adjusting of their actions, the agents are able to constitute a self‐organized social order in dependency of their personal characteristics and certain features of their environment. A fictitious example demonstrates the applicability of the model to problems of extra‐terrestrial robotics. © 2007 Wiley Periodicals, Inc. Complexity 12: 41–52, 2007     

基于泰勒级数的重力异常数据快速相关成像

为了提高重力勘探中数据成像的效率,对地球物理勘探中的重力异常数据进行快速三维成像.在相关成像的理论基础上针对立方体元提出利用泰勒级数的算法,重新定义了异常值的计算模型,从而得到新的几何函数.该成像方法通过级数展开、积分等方式,减少了计算量和迭代次数.在理论模型试验中,证明了提出的方法具有良好的成像能力和抗噪性,并通过效率分析说明了该算法能够大幅缩短几何函数矩阵的计算时间,提高成像效率.对文顿盐丘地区的实测重力异常数据进行快速成像,地质体的位置能够被较好地显示出来,验证了算法的可行性.     

Conformational polymorphism of 3-(azidomethyl)benzoic acid

Three conformational polymorphs of 3-(azidomethyl)benzoic acid, C₈H₇N₃O₂, are reported. All three structures maintain similar carboxylic acid dimers and π–π stacking. Crystal structure analysis and computational evaluations highlight the azidomethyl group as a source of conformational polymorphism, thus having potential implications in the design of solid-state reactions.     

地板送风静压层内气流的数值模拟与送风特性实验

采用计算流体力学(CFD)技术,对地板送风静压层的空气流动进行了数值模拟,并进行了典型的实验来验证计算结果.通过对计算结果与实验结果的比较,说明对于地板送风静压层内空气流动的CFD模拟,采用0 1 m的网格划分间距、标准k ε湍流模型是合理的.实验和计算结果一致表明,对于高度为170 mm的地板送风静压层,地板送风口的速度和送风量分布受到入口射流的影响,处于不同位置的地板送风口,其速度分布不同,有的均匀,有的速度值相差10倍.由数值模拟的地板送风静压层内空气流动特征,可展示和分析地板送风静压层的以上送风特性.     

质子交换膜燃料电池性能影响因素的数值分析

为研究交指流场质子交换膜燃料电池的输出性能,分析影响其性能的因素,寻找改善其性能的可行措施,探讨了使用交指流场流道的必要性和优越性,建立了包括质子交换膜燃料电池阴极/阳极侧流道、扩散层和催化层以及质子交换膜在内的完整的稳态、三维、两相数学模型.基于计算流体力学方法,用该模型对交指流场质子交换膜燃料电池的全流场进行了统一的数值计算以模拟其输出性能,分析了流场流型、氧化剂种类、反应气体进气速度、质子交换膜厚度和双极板筋宽对质子交换膜燃料电池输出性能的影响,确定了提高质子交换膜燃料电池输出性能的一些方法.将理论模型的模拟计算结果与实验结果进行比较,两者较为吻合.     

广义计算与商业智能

广义计算是一类融符号计算、神经计算、模糊计算和演化计算于一体的智能型问题求解方法 ,而商业智能则是一门实用性很强的新型学科 .本文简要讨论了广义计算的基本原理 ,分析了商业智能的发展现状与关键技术 ,提出了一种新的基于广义计算的商业智能模型 .     

On the Role of the Electronic Structure of the Heteronuclear Oxide Cluster [Ga2Mg2O5].+ in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect

The reactivity of the heteronuclear oxide cluster [Ga₂Mg₂O₅]^.+, bearing an unpaired electron at a bridging oxygen atom (O_b^.?), towards methane and ethane has been studied using Fourier transform ion cyclotron resonance mass spectrometry (FT‐ICR‐MS). Hydrogen‐atom transfer (HAT) from both methane and ethane to the cluster ion is identified experimentally. The reaction mechanisms of these reactions are elucidated by state‐of‐the‐art quantum chemical calculations. The roles of spin density and charge distributions in HAT processes, as revealed by theory, not only deepen our mechanistic understanding of C? H bond activation but also provide important guidance for the rational design of catalysts by pointing to the particular role of doping effects.