水分子

The analysis shows that the molecule chain coupling is the common feature of the two systems.

结果表明：一定条件下聚合物凝胶和疏水缔造合聚合物溶液具有相似的溶液结构和流动特性；胶态分散凝胶在多孔介质中的流动存在转变压力，2组流动实验中疏水缔合聚合物溶液也表现出类似的转变压力，分析认为聚合物凝胶分子链间的联结是化学交联，而疏水缔合聚合物为物理缔合，类似的分子链间联结方式是两种体系有相似流动特性的内在原因。

With the application of Partial Least Square technique and the input need of only 2-D molecular structure, it overcomes the difficulty of conformer alignment for 3D-QSAR techniques and avoids the multiple collinearity for traditional Multiple Linear Regression.

本文应用基于分子全息的QSAR技术研究了联苯以及209种氯代同系物的水溶解度、正辛醇水分配系数、总分子表面积、水活度系数和亨利常数等5种与生物累积性有关的理化性质以及气相色谱相对保留时间，建立了一批具有高度预测性的QSAR模型。

The polymeric micelles are composed of inner hydrophilic imidazolium moiety and outer hydrophobic long chains. Thus, these poly are capable of extracting hydrophilic dye such as Congo Red from its aqueous solution into the organic phase to form the supramolecular aggregates.

这些胶束外部具有疏水烷基长链，内部是亲水的极性空腔，对客体分子具有识别、包结、萃取能力，可以高效的将亲水性染料刚果红分子从水相中几乎完全地包结萃取进入有机相。

Based on electro-characteristic and double electric layers models, directional mechanisms of soy protein molecular are analyzed for the first time on DC heating condition. After the main factors which effect soy protein gels transparency and strength being studied on DC heating condition, the different affects on soy protein gels transparency and strength by DC heating and water bath heating are analyzed and compared, and the transparent mechanisms of soy protein gels are further explored. In addition to temperature action as water bath heating, DC heating is added as electric field directional action. As a results, heating rate is increased. Directional range degrees of soy protein molecules are raised. These advantage the increase of soy protein gels transparency and strength. Microstructures of soy protein gels forming on DC heating condition are observed by SEM and the results showed that ordered structure of transparent soy protein gels on DC heating condition is more ordered than that of transparent soy protein gels on water bath heating condition.

首次从大豆蛋白的电特性和双电层模型上分析了直流电加热条件下，大豆蛋白分子定向的机理；通过对直流电加热条件下影响大豆蛋白凝胶透明性和强度主要因素的研究，分析和比较了直流电加热与水浴加热对大豆蛋白凝胶透明性和凝胶强度的不同影响，又进一步探讨了大豆蛋白凝胶透明的机理；直流电加热除了水浴加热中的温度作用以外，又增加了直流电场的定向作用，提高了加热速率，提高了大豆蛋白分子定向排列的程度，有利于蛋白质凝胶透明性和强度的提高；利用SEM对电场下大豆蛋白凝胶微观结构的观察，进一步证明了直流电加热比水浴加热形成的透明大豆蛋白凝胶微观结构具有更高的有序性。

The molecular radius and molar volume in gas, the dipole moment in gas, water and methanol, the sum of negative Mülliken charges and the frontier molecular orbital were also calculated at the same level.

在气相条件下计算了分子的半径及分子的体积，并在气相、水和甲醇介质中计算了分子的偶极矩、分子中原子的Mülliken电荷、分子的前线轨道。

The results show that the conformation of copolymer molecules is totally different from that of carboxy methyl cellulose because of the introduction of the surface active macromonomers.

结果表明，共聚物在水溶液中的形态完全不同于羧甲基纤维素分子，亲水疏水链段的引入，使共聚物分子聚集形成了以疏水链段为核心的棍状胶束结构。

The sizes of the self-assembly micelles of the amphiphilic block copolymers and the effects werestudied by dynamic light scattering and UV-visible spectrophotometer. The micelle sizes werelargely influenced bythe hydrophobic chain content in the copolymer, the properties of the solvent and the copolymer concentration in the organic phase. The morphology of the micelles was investigated by transmission electron microscopy. Theresults showed that the micelles appeared spheres with inner core and outer shell. The critical association concentrations were determined by pyrene monomer fluorescence probe technology. The degradability of copolymer was studied by the loss of the intrinsic viscosity in the degradation process. The results indicated that the degradation rate of PECL was slower thanthat of PELLA and PEDLLA. The stability of the copolymer micelle dispersion was examined by measuring the critical flocculation concentration, which gradually decreased with increasing the content of thehydrophobic chain in the copolymer. The rheological results showed thatthe viscosity ofthe micelle dispersion with higher content of PEG segments was firstly decreased and then increased with the increasingthe temperature. Otherwise, the variation of viscosity was irregular. The viscosity of the micelle dispersion increased with the increase of the electrolyte (Na 2SO 4) concentrations. Polymer micelles paclitaxel was prepared by self-emulsification/solvent evaporation method and solid dispersion technique with amphiphilic block polymers as the carrier material.

运用动态光散射和紫外分光光度计研究了两亲性嵌段共聚物自组装胶束的粒径及其影响因素，结果表明，自组装胶束的形成机理受制备方式的控制，胶束的粒径随着共聚物相对分子质量或疏水嵌段相对分子质量和有机相中共聚物浓度的增大而增大，随着有机溶剂的水溶性的增强而减小；采用透射电镜观察胶束的形态结构，发现胶束呈具有核壳结构的均匀球形；采用芘荧光探针法测两亲性嵌段共聚物的临界聚集浓度；通过降解过程中共聚物特性粘度的变化研究两亲性共聚物的降解性能，发现与PELLA和PEDLLA的相比，PECL 降解速率较慢；随着共聚物中疏水嵌段含量的增大，纳米分散液的稳定性逐渐下降；PEG含量高的PEDLLA纳米分散液随着温度的升高，纳米分散液的粘度先下降然后增大，反之，没有规律性，且随着电解质Na 2SO 4浓度的增大，体系粘度增大。

Based on the changes in the spectrum characters of guest molecules producedthrough inclusion complex formation with cyclodextrins, we have carried out two aspects of investigation:First, the mechanisms for the host-guest recognition reactions have been studied, such as the interactions between 3-CD and curcumin, the main constituent of the rhizomes of the plant Curcuma longa, the recognition of p-CD towards rubidate, the effective component of the Chinese traditional medicine madder, and the reactions of p-CD towards the antileprotic drug dapsone and the antiinflammatory drug nabumetone: The formation of supramolecular complex between P-CD and guest molecule has been discussed and verified in virtue of multitudinous means such asultraviolet-visible absorption, fluorescence emission, infrared spectrogram and so on. The influence of addition of linear alcohols on the supramolecular system has been studied and the reason why the noncovalent interactions in the three-component system could result in a decrease in the apparent association constant of the inclusion complex has been revealed.

本论文基于环糊精对被包结客体光谱性质的改变，开展了两大方面的研究：β-环糊精对姜黄属植物根茎主要成分—姜黄素、中药茜草有效成分—茜草双酯、抗麻风药物氨苯砜及抗炎药物萘丁美酮的主-客体识别反应机制研究：借助超分子包合物的紫外吸收光谱、荧光光谱或红外吸收光谱等手段，通过多种方法探讨并验证了超分子包合物的形成；研究了直链醇的加入对超分子体系的影响，揭示了三元体系中非共价相互作用导致超分子包合物表观结合常数降低的原因：对超分子包结反应进行了热动力学研究，探讨了各热动力学参数的变化趋势并从熵焓互补的角度考察了超分子包结过程；通过荧光猝灭实验进一步揭示了水相中β-环糊精增敏客体荧光的本质原因，从而为超分子化学提供新的理论和研究方法。

In order to find screening rules suitable for lead compounds of pesticide,five descriptors:logarithm of partition coefficient of octanol/water,relative molar weight,number of hydrogen-bond donors,number of hydrogen-bond acceptors,polar surface areaand carcinogenic and mutagenic toxicities of 242 fungicides,512 herbicides and 399 insecticides were calculated and analyzed.

1996年，Lipinski通过对2000多种口服药物进行分析，提出了用于药物分子筛选的&5规则&，即化合物疏水常数(CLogP≤5或MLogP≤4.5)，相对分子质量不大于500，氢键给体数不大于5和氢键受体数不大于10[1]。2003年，Andrew等报道了从高通量筛选结果中获取先导化合物的规则：化合物疏水常数≤3，相对分子质量小于450[2]。

The results of its intrinsic fluorescence spectroscopy and fluorescence phase diagram showed that when the guanidine hydrochloride concentration in denaturation solution was about 1.0 mol/L, there existed a partially folded intermediate of Bacillus amyloliquefaciens a-amylase during its unfolding procedure, which followed a three-state model; the result of its fluorescence probe showed that when the guanidine hydrochloride concentration in denaturation solution was about 1.0 mol/L, there existed some stable hydrophobic regions, which could interact with a hydrophobic reagent 8-anilino-1-naphthalene sulfonic acid, in the partially folded intermediate of Bacillus amyloliquefaciens a-amylase; and the results of fluorescence quenching using acrylamide and potassium iodide as quenchers showed the distribution of Trp residues in Bacillus amyloliquefaciens a-amylase in different denaturation solution, with the maximum number (8) of tryptophan residues in a partially folded intermediate Bacillus amyloliquefaciens a-amylase molecule could be quenched by potassium iodide; and the results of their protein electrophoresis and SEC showed that no aggregate or aggregate precipitation of Bacillus amyloliquefaciens a-amylase formed during the whole unfolding procedure of Bacillus amyloliquefaciens a-amylase induced by guanidine hydrochloride.

内源荧光光谱和荧光相图结果表明，当变性液中盐酸胍浓度约为1.0 mol/L时，芽孢杆菌a-淀粉酶的去折叠过程中出现一个部分折叠中间体，其去折叠过程符合&三态模型&；荧光探针结果表明，在溶液中盐酸胍浓度约为1.0 mol/L时，中间态芽孢杆菌a-淀粉酶分子中存在着能够与探针分子1-苯胺基-8-萘磺酸结合的稳定的疏水区域；荧光猝灭研究给出了不同程度变性的淀粉液化芽孢杆菌a-淀粉酶中的Trp的分布情况，结果表明中间态芽孢杆菌a-淀粉酶分子中能够被碘化钾猝灭的位于分子表面的色氨酸残基数目达到最大的8个；蛋白电泳和体积排阻色谱结果表明，在盐酸胍诱导的芽孢杆菌a-淀粉酶分子的整个去折叠过程中，不会以共价键或非共价键形式形成芽孢杆菌a-淀粉酶分子之间的集聚体或集聚体沉淀。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。