吲唑脲类辣椒素受体通道拮抗剂的定量构效关系

研究了吲唑脲类辣椒素受体(TRPV1)通道拮抗剂的定量构效关系(QSAR).首先,采用1H-吲唑异构形式,对27个TRPV1通道拮抗剂分子进行了HF/6-31G*水平上的结构优化,在优化结构上进行了5类拓扑指数和分子静电势及其导出参数的计算.运用多元线性回归方法对这些化合物的生物活性与其分子结构参数进行了关联.对所有化合物采用另一异构形式重复上述过程,以探讨互变异构对QSAR建模的影响.结果表明:互变异构对QSAR结果具有一定的影响,采用1H-吲唑异构形式得到的模型,在质量上均高于采用2H-吲唑异构体,预示着1H-吲唑异构体更有可能是吲唑脲类分子的活性异构形式;分子表面静电势参数结合GETAWAY参数可以较好地用于描述TRPV1通道拮抗剂分子结构与其活性间的定量关系.     

相对论平均场理论中各种有效相互作用对中子星性质的影响

基于相对论平均场理论，研究了各种相互作用参数组(NL1、NL3、NLSH、TM1和GL-97)对中子星物质的性质和中子星整体结构的影响．发现参数组NL1、NL3和NLSH所给出的中子星内部的介子场强度、物质的组成比例、物态方程和中子星的整体特点基本相同，但与TM1和GL-97之间有较大的差别．相对于其他参数组，GL-97给出的介子场强度最弱，中子星的相对数密度最大，物态方程也最软，同时采用GL-97参数组计算的中子星的最大质量也最小．     

A method for image encryption based on fractional-order hyperchaotic systems

By using sequences generated from fractional-order hyperchaotic systems, a color image encryption scheme is investigated. Firstly, a plain image, which is known to users in advance, is chosen as a secret key to confuse the original image. Then, the confused image is encrypted by the sequences generated from the fractional-order hyperchaotic systems. With this simple encryption method, we can get an encrypted image that is fully scrambled and diused. For chaos-based image cryptosystems, this encryption scheme enhances the security and improves the eectiveness. Furthermore, the cryptosystem resists the dierential attack. Experiments show that the algorithm is suitable for image encryption, and some statistical tests are provided to show the high security in the end     

On optimizing edge connectivity of product graphs

This work studies the super edge connectivity and super restricted edge connectivity of direct product graphs, Cartesian product graphs, strong product graphs and lexicographic product graphs. As a result, sufficient conditions for optimizing the edge connectivity and restricted edge connectivity of these graphs are presented.     

Fe^3＋与S^2-反应再探究

Fe3 与S2-的反应一直是中学化学的敏感问题。若乱说,会谬种流传;若回避,会束之高阁,不利于化学教育的发展。1回顾回顾过去,大概有4种情型:笼统型?讨论型?否定型?回避型。1.1笼统型认为Fe3 与S2-反应是2Fe3 S2-=2Fe2 S↓,未考虑是否与滴加顺序有关。(1)梁大鹏主编的《高考三人     

Influence of Solvent Polarity and Hydrogen Bonding on the Electronic Transition of Coumarin 120: A TDDFT Study

The characteristics of the electronic transition energy of Coumarin 120 (C120) and its H‐bonded complexes in various solvents have been examined by time‐dependent density functional theory (TDDFT) in combination with a polarizable continuum solvent model (PCM). Molecular structures of C120 and its H‐bonded complexes are optimized with the B3LYP method in PCM solution, and the dihedral angle H14? N13? C7? H15 is dependent on solvent polarity and the type of H‐bond. A linear correlation of the absorption maximum of C120 with the solvent polarity function is revealed with the PCM model for all solvents except DMSO. The experimental absorption maximum of C120 in nine solvents is well described by a PCM–TDDFT scheme augmented with explicit inclusion of a few H‐bonded solvent molecules, and quantitative agreement between our calculated results and experimental measurements is obtained with an average error of less than 2 nm. H‐bonding at three different sites shifts the absorption wavelength of C120 either to the blue or to the red, that is, a significant role is played by solvent molecules in the first solvation shell in determining the electronic transition energy of C120. The dependence on the H‐bonding site and solvent polarity is examined by using the Kamlet–Taft equation for solvatochromism.     

Long paths with endpoints in given vertex-subsets of graphs

Let G=(V,E) be a connected graph of order n, t a real number with t?1 and M⊆V(G) with . In this paper, we study the problem of some long paths to maintain their one or two different endpoints in M. We obtain the following two results: (1) for any vertex v∈V(G), there exists a vertex u∈M and a path P with the two endpoints v and u to satisfy , , d_G(u)+1-t}; (2) there exists either a cycle C to cover all vertices of M or a path P with two different endpoints u₀ and u_p in M to satisfy , where .     

具有转向点的一类奇摄动边值问题解的多重边界层现象

本文讨论如下边值问题：x=0是转向点（c（0）=0），而在x=－1处出现多重边界层现象．对不同层次采用不同的伸长变量，构造具有不同量级的边界层校正项，得到关于解的一致有效的渐近展开式和有关的余项估计．     

On Some Properties of L Type Intuitionistic Fuzzy Family

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Theoretical study of the performance for short channel carbon nanotube transistors with asymmetric contacts

We have simulated short channel carbon nanotube field-effect transistors with asymmetric source and drain contacts using a coupled mode space approach within the non-equilibrium Green's function framework. The simulated results show that the asymmetric conduction properties under positive and negative drain-to-source voltages are caused by the asymmetric Schottky barriers to carriers at the source and drain contacts. Under negative drain-to-source voltages, hole and electron conduction are dominated by thermionic emission and tunneling through the Schottky barrier, respectively, leading to the different subthreshold behaviors of the hole and electron conduction. With increasing channel length, short channel effects can be suppressed effectively and ON/OFF ratio can be improved.