分子的

Since most of the large molecules containing phosphorus element have double bonds, it is necessary to consider the special structures of double bonds in order to deal with these large systems more accurately. So, based on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method , using separated program, through regression and least-squares optimization , the parameters of atoms and bonds in molecules are determined . By these parameters , the charge distributions and the energy of some molecules containing phosphorus element, especial the fragment of DNA, RNA, are calculated . The results are quite good.

由于这些含磷生物大分子体系都含有双键，为了明确的处理双键，进而更准确的解释带有双键和共轭双键的含磷生物大分子结构与性质的关系，我们以密度泛函理论~([1-4])和电负性均衡原理~([5-9])为基础，应用和开发原子-键电负性均衡方法中的σπ模型，利用最小二乘法，拟合确定了一些分子（含碳、氮、氧、氢以及磷等原子）的各种类型原子及化学键区域的参数，并利用上述参数计算了一些多聚核苷酸的电荷分布以及分子的总能量，进行了讨论，得到的结果可以和从头算相媲美。

The graft polymerization of acrylonitrile on Crosslinked polyvinyl alcohol microspheres CPVA microspheres was performed by using cerium ammonium sulfate as initiator, and grafted microspheres CPVA-g-PAN were prepared. Subsequently, the grafted PAN was converted into poly via amidoximation reaction with hydroxylamine hydrochloride as reagent, resulting in the functional microspheres CPVA-g-PAO. The chemical structure and physicochemistry characters were adequately characterized with infrared spectrum, scanning electron microscope and determining Zeta potential. The effects of main factors on the amidoximation transform reaction of the grafted PAN were researched with emphasis, and the adsorption property of the functional microspheres CPVA-g-PAO for some biomolecules was examined preliminarily with uric acid as a model biomolecule.

以硫酸铈铵为引发剂，实施了丙烯腈在交联聚乙烯醇微球表面的接枝聚合，制备了接枝微球CPVA-g-PAN，然后以盐酸羟胺为试剂，通过偕胺肟化转变，将接枝的PAN转变为聚偕胺肟，制得了接枝有聚偕胺肟的功能微球CPVA-g-PAO，采用红外光谱法、扫描电子显微镜及Zeta电位测定等法，对功能微球CPVA-g-PAO的化学结构及物理化学特性进行了表征，重点考察了各主要因素对接枝PAN的偕胺肟化转变反应的影响，也以脲酸为模型分子，初探了功能微球CPVA-g-PAO对生物分子的吸附性能。

The presence of alcohol helps to rewet the membrane, reduces any static charge it may have, and has a destabilizing effect on the protein in solution.

加入沉淀剂的作用是依赖于IgG分子的Fc与Fab片段对加入的试剂有不同的稳定性，这就是在沉淀剂的作用下，Fc片段的稳定性下降远远快于Fab片段，Fc片段的部分去稳定作用导致了更多的疏水基因的暴露，在正常情况下这些疏水基是隐藏在蛋白质分子内部的。

The active conformation of protoporphyrinogen IX (substrate of protoporphyrinogen oxidase) has been established using the Distance Comparisons method. In this paper, four different conformational molecules of Protogen IX and crystal molecule of diphenylethers are analyzed by comparing their geometry parameters. The results show the lower energy active conformation from the DISCO model is more reasonable.

我们曾利用距离比较法确定了原卟啉原氧化酶的底物—原卟啉原IX的活性构象，本文从构象分析的角度对4种不同构象的原卟啉原IX分子与二苯醚类分子的晶体学构象进行了几何参数的比较和分析，结果进一步证实了距离比较法所确定的活性构象更为可靠。

In the reasonable drug molecular design,analyzing the conformations of the substrate without three-dimension structure and confirming its active conformation are very important to illustrate the spatial shape and active site of target enzyme. The active conformation of protoporphyrinogen IX substrate of protoporphyrinogen oxidase has been established using the Distance Comparisons DISCO method. In this paper, four different conformational molecules of Protogen IX and crystal molecule of diphenylethersAF are analyzed by comparing their geometry parameters. The results show the lower energy active conformation from the DISCO model is more reasonable.

在合理药物设计方法中，当靶标酶的三维结构未知时，对其底物进行构象分析，特别是确定其活性构象，对阐明靶标酶活性中心的空间形状和作用位点具有十分重要的意义我们曾利用距离比较法确定了原卟啉原氧化酶的底物—原卟啉原IX的活性构象，本文从构象分析的角度对4种不同构象的原卟啉原IX分子与二苯醚类分子的晶体学构象进行了几何参数的比较和分析，结果进一步证实了距离比较法所确定的活性构象更为可靠

Shape of fluorescence spectrum of diphenylanthracene in multilayer film is almost the same as that in solution, and the position of emission peak does not show apparent shift, which is related to the fact that fluorophore are surrounded by highly branched dendrons. These results provide a new route for design and assembly of luminescent materials.

溶液中的荧光光谱和多层膜的荧光光谱的形状和峰位都非常接近，这和发色团处在树状分子的三维支化结构的中心是直接相关的，这一研究对发光材料的分子设计具有重要的指导意义。

The applications of SECM in interfacial electrochemistry were discussed in detail, especially. These applications include:(1) SECM were used to provide a means of characterising thin films, modified electrodes and conductive polymers in terms of structure and mechanism.(2) The catalytic activity of immobilised redox enzymes were studied by SECM.(3) Employed SECM to study of ions transfer, electron transfer and neutral molecules transfer at the interface.

主要包括：(1)研究化学修饰电极界面或导电聚合物薄膜界面，获得界面的结构和多相反应的机理等相关信息；(2)研究固定化酶，获得酶活性等信息；(3)研究界面上的电子转移和离子转移以及中性分子的转移；(4)采用纳米级的探头，研究单分子的电化学反应；(5)结合其它相关电化学技术，实现对单细胞活性的检测。

Dendritic cells are the most potent antigen-presenting cells in human immune system. Our institute has been working on the region of DC development and DC-mediated immune therapy on cancers for a long time. A cDNA library of human dendritic cells has been set up and by large-scared random sequencing, we have isolated a lot of novel fulllength cDNA clones.

树突状细胞(Dendritic cells，DC)是人体内重要的抗原提呈细胞，本研究所对DC的分化发育及其介导的肿瘤免疫治疗的研究工作已进行多年，并在此基础上建立了人树突状细胞基因文库，通过大规模随机测序的方法开展了从DC中克隆新分子的工作，从2万余条EST中发现了许多新的分子。

By defining several localindices which can be easily calculated from these ground-state wavefunctions, we first succeeded in explaining bond lengths, orientation ofelectrophilic aromatic substitution, and local aromaticity of these benzenoidhydrocarbons within the VB theory. Moreover, the energy splittings betweenthe ground state and first excited state are applied to correlate with theiroverall aromatic characters, the results are also in good agreement withrelated predictions from MO theory.

通过定义一些可由基态波函数直接计算的局域指标，首次在VB模型下成功地解释了苯型烃的键长、亲电取代反应的方向及局域芳香性，并用基态与第一激发态的能量差讨论了这些分子的整体芳香性，得到了与分子轨道理论的预测基本平行的结果。

A number of v=0~57 vibration levels were determined and assigned. The levels cover more than 99% of the potential well depth of the state. No evident autoionization was found related to the levels belonging to the 13 g- state above the ionization threshold, implying the distinct character of the doubly excited valence state from the Rydberg states.

并发现13 g-态能级即使超过电离限时亦无明显的自电离倾向，反映了双电子激发态不同于里德堡态的独特性质。13 g-态是碱金属双原子分子电离限以下唯一的3 g-对称性的态和电离限下唯一较纯的双电子激发态，这些结果为分子结构和量子化学的定量研究提供了重要的信息；（2）通过检测Na 3d 3p原子荧光，观察到Na2分子的33 g和43 g+态在3s+3d解离限以上的预解离能级及其转动线宽加宽等。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。