A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.     

试论发展文化产业的重要意义

当今,发展文化产业有着十分重要的意义。它不仅有助于培养新的经济增长点,扩大城市就业,实现经济社会的可持续发展,而且能够更好地满足人民群众日益增长的文化需求,推动社会主义和谐社会的建设。     

浅谈煤炭企业改革与内部审计发展

针对煤炭企业内部审计工作中存在的问题,提出了煤炭企业内部审计工作完善和发展的建议。     

煤与瓦斯突出预报的模糊聚类关联分析法

首先采用模糊聚类分析对煤与瓦斯突出的样本集合进行分类，建立不同突出程度的模糊模式。然后用关联分析确定待预报样本与模式的关联程度，以此预测预报样本的煤与瓦斯突出危险程度。这种预报方法相对于模糊聚类分类后，将模式与待预报样本组成新的样本集合，再进行聚类分析，以此分类结果进行预报法。不仅可靠程度高，而且能定量描述待报样本与模式的亲和程度。     

大台井"川法"密集柱支撑力分析

从单体液压支柱的特性出发，结合大台井实际的煤层和顶板条件，计算了俯伪斜走向分段密集采煤法密集柱的支撑力。影响密集柱支撑力的相关参数主要有煤层厚度与倾角、采深、控顶距等。密集柱支撑力的大小随煤层厚度增加而增大，顶板压力主要由密集柱承担；随煤层倾角的增大而减小；随采深增加而线性增大，深部开采时应考虑适当增加支护强度；随控顶距增大而增加，但增加幅度较小。所得到的结论为大台井“川法”采煤的实施提供了理论依据。     

论加快发展民营经济的重要性及主要措施

在我国,民营经济已成为提供有效供给,促进经济增长的主力军;发展民营经济有利于推动国有经济的改革和重组;有利于促进二元经济结构向一元经济转化.加快民营经济发展应解放思想,解决民营经济的市场准入问题;营造良好的法律、融资和政策环境.     

中外银行税制比较与我国银行税制改革路径

我国与银行业相关的税收制度实施已20多年,宏观经济环境发生了很大变化,特别是随着我国加入世界贸易组织,现行的银行税制已滞后于当前的社会经济环境和银行业的现状,已不能适应加入WTO后的发展需要.与其他国家相比,我国现行银行税制存在诸多问题和弊端.因此,必须立足我国银行业的现实国情,改革现行银行税制,为银行业创造公平的市场竞争环境,从而促进我国银行业的健康、稳定、可持续发展.     

浅析我国信息产业的发展对策

概述了我国信息产业发展的基本现状，分析了我国信息产业在发展中存在的问题，从加强宏观调控与管理，健全技术创新体系，加强信息队伍人才建设等方面提出了发展我国信息产业应采取的战略对策。     

化工职业技术教育的现状及其发展对策研究

该文分析了我国化工职业技术教育的现状及特点，从多个角度并以详细的数据材料阐述了现阶段制约我国化工职业技术教育发展的因素，并结合化工职业技术教育的发展趋势讨论对策，总结出化工职业技术教育在今后的发展的道路上应注意的几点事项。     

Synthesis and polymerization of a new nitrogen‐containing bis‐ortho‐diynylarene monomer

This study focuses on the preparation, characterization, and optical properties of new bis(3,4‐diphenylethynylphenyl)phenylamine. This is the first nitrogen‐containing bis‐ortho‐diynylarene (BODA) monomer having a nitrogen atom as the spacer group. BODA monomers are usually prepared from common bisphenols, thereby providing great synthetic versatility and the opportunity to develop a wide array of novel polyarylene thermosets by varying the aromatic spacer group. The new bis(3,4‐bisphenylethynylphenyl)phenylamine was synthesized in five steps. This compound emits an intense blue color (λ = 438 nm) upon irradiation by UV light and may be suitable for use as an emitting layer in electroluminescent devices. Bis‐(3,4‐bisphenylethynylphenyl)phenylamine and its polymer have photoluminescence quantum yields 34 and 38%, respectively, and long excited‐state lifetimes of 3.2 and 3.6 ns, respectively. The structure of the monomer and its polymer were characterized using spectroscopic techniques including Ultraviolet–visible Spectrophotometer, Photoluminescence Spectrophotometer, Fourier Transform infrared spectroscopy, and Gel Permeation Chromatography. The polymerizations were studied by Differential Scanning Calorimeter. The amount of weight loss and the thermostability of the nitrogen‐containing polymer were determined from thermogravimetric analysis. The electrical conductivity of neat HCl‐doped BODA‐derived polymer film was measured according to the standard four‐point probe technique. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 6988–6996, 2006