胰岛素分子主链构象的CNDO／2计算和比较

对蛋白质分子进行量子化学计算常采用如下方法:以肽基和残基侧链为基本计算单元,使对蛋白质分子的计算分解成各次单元的计算(图10)。计算时往往根据构象图选择代表点以减少工作量。例如,计算木瓜蛋白酶时,根据其构象图,212个肽基被分为10组,每组中选取1个代表点进行计算。用同样的方法处理残基侧链的计算。但该方法     

化学中的计算——DNA计算的发展与模型概述

电子计算机的发展给人类社会进步带来了极大的推动作用,但是随着电子计算机制造工艺趋于极限,人们迫切需要找到一种新的计算体系来满足日益增长的计算需求。DNA计算因其超强的信息存储、大规模的并行计算能力和超低的能耗而受到了广泛的关注。自1994年Adleman博士在实验室利用DNA完成了一个6顶点哈密尔顿路求解问题开始,各种计算模型纷纷涌现。本文首先对DNA计算的基本原理和实验操作手段进行了简单的介绍,然后对DNA相关的理论进行了阐述,包括DNA计算中序列编码设计的理论、DNA计算模型复杂度分析与通用计算能力的证明;在此基础上,对突破性的DNA计算模型进行了概括,进而根据实验操作的具体手段将所有已知模型进行了分类,按照类别进行了综述,并随后挑选了该类别中经典的模型进行更为直观的分析。更进一步,在文章的最后,结合笔者的工作对DNA计算领域的前景进行了展望。     

等物质的量规律及其应用

根据等物质的量规律,利用基本单元进行各种化学计算,除在滴定分析中得到应用外,其他化学计算很少见到。原因是对等物质的量规律缺乏论证。本文从摩尔的定义、质量守恒定律对等物质的量规律进行了解释,举了用等物质的量规律进行化学计算的几个典型例题,介绍了它的计算方法。     

基于学习进阶理论的化学式计算教学设计*

为了攻克“化学式计算”这一难点,基于学习进阶理论对化学式计算的学习过程和影响因素进行分析,并以化学式计算的影响因素为维度,描述了化学式计算的2个预期水平的行为表现。围绕学生的预期行为表现设计驱动性问题进行教学设计,以期为化学式计算的教学提供案例参考。     

应用量子化学方法探讨氧化物表面产生酸碱性机理

氧化物或其晶体好似一个巨型分子,要用分子轨道法进行精确计算还有困难。目前仅对所取有限部分的模型进行计算。从计算结果来讨论固体表面产生酸碱性机理。该处理法     

论萘的亲电反应规律

辨析了“不能用计算化学方法解释萘的亲电反应规律”的观点 ,用半经验的量子化学计算方法 (EHMO)对萘分子进行了计算 ,证明这种计算方法能够解释萘的反应规律 ,并说明了电子效应和空间位阻效应对其亲电反应的影响。用同样的方法对菲分子也进行了计算     

用微型计算机对计算分峰法的研究

<正> 在高聚物的X衍射图谱中,结晶衍射峰通常较弥散而互相重叠,使非晶态衍射峰很难区分开来。近年来,国内外对叠加谱线的分峰计算的研究,取得了很大进展。由于运算量较大,分峰计算一般都在较大型的计算机上进行,我们偿试用微型计算机来进行分峰计算。本文采用改进的阻尼最小二乘法,以BASIC语言编写了分峰计算程序,在CS—2,M5微型计算机上进行分峰计算,并对误差问题进行了探讨。实验表     

苯甲酰-1,3-环己二酮类化合物互变异构的理论计算

对苯甲酰-1,3-环己二酮的各异构体进行了HF/6-31G＊水平的几何优化,然后对能量低的三酮式和2个顺式烯醇式异构体进行了更广泛的计算,探讨了计算方法、基组大小对异构体相对稳定性的影响。在此基础上,对该类化合物的互变异构化平衡常数、能垒进行了计算,在平衡常数的计算中充分考虑了溶剂的影响并结合实验结果进行了分析。最后,对有代表性的苯环2-位取代衍生物进行了计算,发现互变异构自由能与其HPPD酶抑制活性间存在着较好的相关关系。     

乙醇-水体系的气-液平衡

对非理想溶液平衡蒸气组成进行计算,有助于联系和检验实验数据。散见在各种文献上的这种计算方法很多,繁简和精确程度也不一。本文介绍的一种方法其特点为道理浅显,计算也不繁杂,在一次计算中可以同时解出具有某一组成的溶液沸点及其平衡蒸气组成。作者使用这种方法对乙醇-水体系的气-液平衡进行了计算,与实验数据对比,得到的结果一般是满意的。     

从特性粘数和GPC图谱获得数均分子量的新方法

本文提出了从未知K和a的样品的特性粘数和GPC图谱计算数均分子量的新方法。该法对窄分布或宽分布的样品都适用,并用不同分子量和分子量分布的样品进行了验证,和已知K和a的计算值进行比较,得到非常满意的结果。该法是计算M_n的近似解法,但计算简便。     

Investigation of the products of the ozonolysis of larixol

On the ozonization of larixol in methanol followed by treatment with ammonium chloride, the main reaction products were 15,16,20-trisnorlabd-6-ene-8,13-dione and 6-hydroxy-8,13;8,14-diepoxy-15,20-bisnorlabd-14-one. When ozonization was performed in methanol in the presence of dimethyl sulfide or in methylene chloride in the presence of pyridine, 6,14-dihydroxy-8,13;8,14-diepoxy-15,20-bisnorlabdane and 6-hydroxy-14,50,20-trisnorlabd-8,13-dione predominated in the reaction products.     

缺Zn症患儿微量元素水平的样本特征分析及其临床补Zn治疗的评价

测定了150例缺Zn症患儿及健康儿发样中的Zn、Ca、Mg及Fe四元素水平．采用主成分分析法．将高维空间中的样本点映射到低维空间中来观察，研究其样本特征，评价临床补Zn治疗措施．结果瑶明：缺Zn症患儿体内缺Zn是病理的主要方面，但往往同时伴有其它微量元素水平偏低现象，临床缺Zn症状的表现可能为多种元素综合效应的反映．因此临床治疗不能单纯考虑朴Zn，还应结合患儿体内其他元素水平的具体情况，考虑其他元素的补给．治疗才能奏效显著．     

Dichroism of absorption and polarization of phosphorescence of molecules of the closed form of nitrobenzospirothiopyran

The spectral-polarization characteristics of absorption and phosphorescence of molecules of the initial form of nitro-substituted indolinospirobenzothiopyran were studied in oriented polyethylene films and in solutions with different polarity. An oscillator model of the electron transitions responsible for the formation of absorption and luminescence spectra was suggested. It was established that the principal differences in the spectral and photophysical properties of the compound studied and its oxygen-containing analog are associated with the fact that the electronegativity of the S atom is lower than that of the O atom. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1143–1146, June, 1997.     

Determination of the extent of acid hydrolysis of N-methylpyrrolidone

The extent of the hydrolysis of N-methylpyrrolidone in dilute hydrochloric acid can readily be determined by titrating an aliquot of the reaction mixture in absolute ethanol with tetrabutylammonium hydroxide. A separate equivalence point is observed in the titration curve for each of the three types of ionisable hydrogens involved.     

Investigation of the lability of the conformations of some alkaloids of the quinolizidine series

Summary The IR and NMR spectra of lupinine, epilupinine, and a series of other alkaloids of the quinolizidine series have been studied.It has been shown that the inhibition of the inversion processes in the molecules of the alkaloids in the solid phase is revealed in a change in the nature of the absorption in the 500–1200 cm^2–1 region.V. I. Lenin Tashkent State University. Translated from Khimiya Prirodnykh Soedinenii, No. 1, pp. 49–54, January, 1971.     

Composition of lipids of the grain of opaque-2 maize

It has been established that the change in the composition of the total lipids and the fall in the fatty acid content depend on the initial maize genotype. A decrease in the amount of unsaponifiable substances in the grain of mutants is accompanied by qualitative changes in the composition regardless of the nature of the genotype.Scientific-Research Institute of Biology Dnepropetrovsk State university. Translated from Khimiya Prirodnykh Soedinenii. No. 3. pp. 360–363. May–June, 1988.     

Structure of the products of the photoreaction of osthole

The results are given of a study of the photoreaction of osthole in chloroform and acetophenone. It has been shown that when it is irradiated in the latter solvent the cyclization characteristic for coumarins takes place at the double bonds both in the 3,4- position of the coumarin ring and in the side chain, leading to the formation of cyclobutane structures.Leningrad Sanitary-Hygienic Medical Institute. Translated from Khimiya Prirodnykh Soedinenii, No. 2, pp. 165–168, March–April, 1980.     

Calculation of enthalpies of hydrogenation of hydrocarbons

Sets of hydrogen molecule equivalents have been developed which permit the calculation of hydrogenation of different types of carbon-carbon bonds from ab initio total energies (3-21G and 6-31G* basis sets, and, to a more limited extent, for MP2/6-31G* data) of reactants and products. The calculated enthalpies of hydrogenation are in good agreement with experiment for unstrained molecules, with average errors on the order of 2 kcal/mol. The 6-31G* equivalents allow the enthalpies for strained molecules to be calculated accurately, but the 3-21G equivalents do not. The equivalents for both basis sets have been tested by calculating the enthalpies of hydrogenation of carbon-carbon bonds in nitrogen- and oxygen-containing organic molecules, free radicals, and classical carbocations. The results are in good agreement with experiment in most cases.     

Formation of particles of metal hydroxides in water solution of polymer

The stages of the formation of metal hydroxide particles in water medium were described. The first stage is the formation of complexes between the stabilizer and metal ion or of metal polyions containing a few metal ions. Dependence between the number of metal ions in polyion and its charge on the pH is described. The second stage is the formation of the metal hydroxide particles by the aggregation of polyions or their adsorption on/in the stabilizer. The distribution of the polyion number in the particles in polyion aggregation is described by the equation p(k) = k(ks-1)(k-1)/ksk and in polyion adsorption on/in the stabilizer particles is more narrow and is described by the equation p(k) = exp(-ks)/ks(-k)/k!, where k and ks are the number and the average number of polyions in the particle.     

自由基聚合中平均聚合度的学习

自由基聚合是《高分子化学》课程的重要一章 ,其中 ,平均聚合度是自由基聚合微观动力学的重要研究内容。正确理解其概念 ,掌握各种数学表达式的涵义 ,对高分子化学的学习十分有益 ,本文对不同终止和链转移情况下平均聚合度的表述方法进行了讨论