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中国化学会第十六届全国化学热力学和热分析学术会议

作者： Xi-Chun Yang Xian-Yong Yu Jin Liu Xiao-Fang Li Ping-Gui Yi Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Hunan Province College Key Laboratory of QSAR/QSPRSchool of Chemistry and Chemical EngineeringHunan University of Science and TechnologyXiangtan 411201

The interaction between 2-(2-Amino-3-Pyridyl)benzimidazole (2A3PyBI) and Cucurbit[6]uril (CB6) have been investigated in aqueous solution by using fluorescence and UV–Vis *** experiment was explored at four different selected pH environment which are pH=3.0,5.0,6.3 and *** results implies that 2A3PyBI has a dual emission fluorescence corresponding to the two proton transfer molecular structure (amimo and imino form) at the four selected pH *** blue emission band increase apparently but the red emission band changed weakly in the present of CB6 indicates that encapsulation into the CB6 macrocycle cavity retargets the deprotonation process of the excited-stated form,and hence reduce its subsequent conversion to the imino *** interaction ratio was found to be 1:1 by Benesi-Hildebrand method,and the maximum binding constant (Ka) was caculated to be 1.8×104 at pH=5.0 and the minimum binding constant to be 5×102 at pH=10.0,it indicates that the cationic form binds stronger with the CB6 macrocycle hydrophobic cavity than the neutral *** caculated nonpositive Gibbs free energy (ΔG) indicated the process of 2A3PyBI encapsulates into the CB6 macrocycle hydrophobic cavity is spontaneous.

关键词： 2-(2-Amino-3-Pyridyl)benzimidazole Cucurbit[6]uril Fluorescence spectroscopy UV-Visible spectroscopy proton transfer macrocycle hydrophobic

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Spectroscopic Analyzes on Interaction of Thiazolo[2,3-b]pyrimidine Analogues with Bovine Serum Albumin

Spectroscopic Analyzes on Interaction of Thiazolo[2,3-b]pyri...

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中国化学会第十六届全国化学热力学和热分析学术会议

作者： Xian-Yong Yu Ying-Yang Qing Yao Xiao-Fang Li Ping-Gui Yi Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Hunan Province College Key Laboratory of QSAR/QSPRSchool of Chemistry and Chemical EngineeringHunan University of Science and TechnologyXiangtan 411201China

The interaction between thiazolo[2,3-b]pyrimidine (TZPM) analogues and bovine serum albumin (BSA) was investigated by fluorescence and UV–Vis *** experiment was explored at two different temperatures (299 and 307 K) under imitated physiological *** results indicated that TZPM caused the fluorescence quenching of BSA through a combined quenching *** the spectra obtained,the binding constant (Ka),binding sites (n) at different temperatures were *** on the F?rster non-radiation energy transfer theory,the average binding distance between BSA and TZPM was *** synchronous fluorescence spectra indicated that the conformation of BSA has been *** comparison of binding potency of TZPM and BSA suggested that the substituent on the benzene ring enhance the binding affinity of TZPM and *** investigated the possible sub-domain on BSA where bind TZPM by displacement ***,to explore the effect of molecular structure on the binding,a study on quantitative structure-property relationship (QSPR) was performed.

关键词： Thiazolo[2,3-b]pyrimidine Bovine serum albumin Fluorescence spectroscopy UV-Visible spectroscopy displacement experiments QSPR

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The Study on the Interaction between 3-spiro-piperidones and Bovine Serum Albumin by Spectroscopic Approaches

The Study on the Interaction between 3-spiro-piperidones and...

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中国化学会第十六届全国化学热力学和热分析学术会议

作者： Xiao-Fang Li Qing Yao Ying Yang Xian-Yong Yu Ping-Gui Yi Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Hunan Province College Key Laboratory of QSAR/QSPRSchool of Chemistry and Chemical EngineeringHunan University of Science and TechnologyXiangtan 411201China

The interaction between 3-spiro-2'-pyrrolidine-3'-spiro-3"-piperidine-2,3"-dione(PPD) and bovine serum albumin (BSA) in aqueous solution has been studied using fluorescence and UV–vis spectroscopy in this *** emission data revealed that BSA (1.00×10-5 mol·L-1) fluorescence was statically quenched by PPD at various concentrations,which implies that PPD–BSA complex has been *** binding constant (KA * Corresponding ***.: +86-731-58290187; Fax: +86-731-58290509.) was calculate,the individual values had been compared as in the following order: compound 4 < compound 3 < compound 2 < compound 1 at different temperatures,and had a discussion on different results when the four aimed compounds interacted with *** number of binding sites (n) and the specific binding sites of the PPD with BSA were ***–transfer efficiency parameters were analyzed,moreover,the distance (r) between BSA and PPD had been compared to illustrate the interaction between different PPD and *** to van’t Hoff equation,the thermodynamic parameters,ΔG,ΔH and ΔS,were obtained,ΔH>0,ΔS>0,showing that the involvement of hydrophobic force in these interactions; ΔG<0,indicated the binding of PPD with BSA is *** synchronous fluorescence of BSA was affected by compounds which had slight blue or red shift which showed that PPD had caused some structural changes to BSA.

关键词： Bovine serum albumin 3' -spiro-3" -piperidine-2,3" -dione Interaction Fluorescence spectroscopy Ultraviolet spectroscopy

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Multifractal analysis of complex networks

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Chinese Physics B 2012年第8期21卷 080504-1-080504-1-080504-11页

作者： Wang, Dan-Ling Yu, Zu-Guo Anh, V. School of Mathematical Sciences Queensland University of Technology GPO Box 2434 Brisbane QC 4001 Australia School of Mathematics and Physics University of Science and Technology Beijing Beijing 10083 China Hunan Key Laboratory for Computation and Simulation in Science and Engineering School of Mathematics and Computational Science Xiangtan University Xiangtan 411105 China

Complex networks have recently attracted much attention in diverse areas of science and technology. Many networks such as the WWW and biological networks are known to display spatial heterogeneity which can be characterized by their fractal dimensions. Multifractal analysis is a useful way to systematically describe the spatial heterogeneity of both theoretical and experimental fractal patterns. In this paper, we introduce a new box-covering algorithm for multifractal analysis of complex networks. This algorithm is used to calculate the generalized fractal dimensions Dq of some theoretical networks, namely scale-free networks, small world networks, and random networks, and one kind of real network, namely protein - protein interaction networks of different species. Our numerical results indicate the existence of multifractality in scale-free networks and protein - protein interaction networks, while the multifractal behavior is not clear-cut for small world networks and random networks. The possible variation of Dq due to changes in the parameters of the theoretical network models is also discussed. © 2012 Chinese Physical Society and IOP Publishing Ltd.

关键词： Small-world networks

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A lowest order divergence-free finite element on rectangular grids

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中国数学前沿 2011年第2期6卷 253-270页

作者： Yunqing HUANG Shangyou ZHANG Department of Mathematical Sciences University of Delaware Newark DE 19716 USA Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan University Xiangtan 411105 China

It is shown that the conforming Q2,1;1,2-Q'1 mixed element is stable, and provides optimal order of approximation for the Stokes equations on rectangular grids. Here, Q2,1;1,2 = Q2,1 × Q1,2, and Q2,1 denotes the space of continuous piecewise-polynomials of degree 2 or less in the x direction but of degree 1 in the y direction. Q'1 is the space of discontinuous bilinear polynomials, with spurious modes filtered. To be precise, Q'1 is the divergence of the discrete velocity space Q2,1;1,2. Therefore, the resulting finite element solution for the velocity is divergence-free pointwise, when solving the Stokes equations. This element is the lowest order one in a family of divergence-free element, similar to the families of the Bernardi-Raugel element and the RaviartThomas element.

关键词： Mixed finite element Stokes divergence-free element quadrilateral element rectangular grid

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Dependence Analysis of the Solutions on the Parameters of Fractional Delay Differential Equations

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Advances in Applied Mathematics and Mechanics 2011年第5期3卷 586-597页

作者： Shuiping Yang Aiguo Xiao Xinyuan Pan School of Mathematics and Computational Science Hunan Key Laboratory for Computation and Simulation in Science and EngineeringXiangtan UniversityHunan 411105China Department of Mathematics Huizhou UniversityGuangdong 516007China

In this paper,we investigate the dependence of the solutions on the parameters(order,initial function,right-hand function)of fractional delay differential equations(FDDEs)with the Caputo fractional *** results includi... 详细信息

关键词： Fractional delay differential equation Caputo fractional derivative dependence

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A Priori and a Posteriori Error Analysis of the Discontinuous Galerkin Methods for Reissner-Mindlin Plates

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Advances in Applied Mathematics and Mechanics 2011年第6期3卷 649-662页

作者： Jun Hu Yunqing Huang LMAM and School of Mathematical Sciences Peking UniversityBeijing 100871China Hunan Key Laboratory for Computation and Simulation in Science and Engineering Xiangtan UniversityXiangtan 411105HunanChina

In this paper,we apply an a posteriori error control theory that we develop in a very recent paper to three families of the discontinuous Galerkin methods for the Reissner-Mindlin plate *** derive robust a posteriori ... 详细信息

关键词： A posteriori error analysis Reissner-Mindlin plate finite element reduction integration

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A Posteriori Error Estimates of Mixed Methods for Quadratic Optimal Control Problems Governed by Parabolic Equations

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Numerical Mathematics(Theory,Methods and Applications) 2011年第4期4卷 439-458页

作者： Tianliang Hou Yanping Chen Yunqing Huang Hunan Key Laboratory for Computation and Simulation in Science and Engineering Department of MathematicsXiangtan UniversityXiangtan 411105HunanChina School of Mathematical Sciences South China Normal UniversityGuangzhou 510631GuangdongChina

In this paper,we discuss the a posteriori error estimates of the mixed finite element method for quadratic optimal control problems governed by linear parabolic *** state and the co-state are discretized by the high order Raviart-Thomas mixed finite element spaces and the control is approximated by piecewise constant *** derive a posteriori error estimates for both the state and the control *** estimates,which are apparently not available in the literature,are an important step towards developing reliable adaptive mixed finite element approximation schemes for the control problem.

关键词： A posteriori error estimates quadratic optimal control problems parabolic equations mixed finite element methods

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Creating pentamer molecules by generalized stimulated Raman adiabatic passage

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Physical Review A 2012年第2期85卷 023629-023629页

作者： Fu-Quan Dou Sheng-Chang Li Hui Cao Li-Bin Fu School of Physics Beijing Institute of Technology Beijing 100081 China Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province College of Physics and Electronic Engineering Northwest Normal University Lanzhou 730070 China National Laboratory of Science and Technology on Computation Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 China Key Laboratory of High Energy Density Physics Simulation Center for Applied Physics and Technology Peking University Beijing 100084 China

We study the formation of stable homonuclear and heteronuclear pentamers from ultracold atoms via a generalized stimulated Raman adiabatic passage scheme. The atom-molecule dark-state solutions for the system are obtained, and the linear instability and the adiabatic fidelity of the dark state are investigated. We also discuss the effects of external field parameters on the conversion efficiency.

关键词： ULTRACOLD molecules RAMAN effect ATOMIC theory ADIABATIC processes PARAMETER estimation ENERGY conversion

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Synthesis of Novel Spiro Thiazolo[3,2-a]triazines via 1,3-Dipolar Cycloaddition of Azomethine Ylide

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Chinese Journal of Chemistry 2011年第1期29卷 97-101页

作者： Li, Xiaofang Liu, Haochong Zheng, Aiting Li, Zhikui Li, Guobin Yu, Xianyong Yi, Pinggui Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education Hunan Province College Key Laboratory of QSAR/QSPR School of Chemistry and Chemical Engineering Hunan University of Science and Technology Xiangtan Hunan 411201 China

The 1,3-dipolar cycloaddition of an azomethine ylide generated by a decarboxylative route from sarcosine and acenaphthenequinone to 7-arylmethylidene-3-aryl-3,4-dihydro-2H-thiazolo[3,2-aJ[1,3,5]triazin-6（7H）-ones afforded novel dispiro[acenaphthylene-1,2’-pyrrolidine]-3＇,7″-[1,3]thiazolo[3,2-a][1,3,5]triazines in moderate yields. The structures of the products were determined and characterized thoroughly by NMR, MS, IR, elemental analysis and X-ray crystallographic analysis. The results of experiment indicated that this 1,3-dipolar cycloaddition proceeded with high stereoselectivity and regioselectivity.

关键词： thiazolo[3,2-a][1,3,5]triazine 1,3-dipolar cycloaddition azomethine ylide spiroheterocycle

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