二分子的

The results show that there is excellent linear relationship between solute-related parameters and retention indexes for the saturated hydrocarbon, olefine and diene compounds on different polar chromatographic stationary phases.

结果表明：烷烃、烯烃、二烯烃类化合物在不同极性的色谱柱上的色谱保留与其分子结构描述参数之间具有较好的线性关系，烃类化合物在不同极性固定相上的保留主要与溶质分子的MR有关，即与溶质分子的色散力有关。

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 thermodynamic function data, including total energy, enthalpy, entropy, free energy and constant volume molar heat capacity for dibenzo-furan and 135 polybrominated dibenzo-furans, were predicted by fully optimized calculation and frequency analysis at the B3LYP/6-31G* level.

在B3LYP/6-31G*水平上对二苯并呋喃和135个多溴二苯并呋喃系列化合物进行了全优化计算和振动分析，得到各分子的总能量、焓、熵、自由能和恒容热容，研究了这些参数与溴原子的取代数目及取代位置的关系。

In comparison with normal IgG, the hydrophobic groupsof SLE IgG molecules resided at the positive electricity regions and were exposed more to the surface of lgG molecules.

同正常人相比，SLE患者血清IgG园二色谱中213nm处负峰的椭园值比正常人的高出近一倍，IgG分子中的疏水基团处于正电区，并且趋向于分布在蛋白质分子的表面。

The amniotic fluid and allantoic fluid of chicken embryo have been analyzed and the resonances of most substances in them were assigned by 1-dimention and 2-dimention Nuclear Magnetic Resonance methods. This work could be the basis of quantitative analysis of metabolites and studying the metabolites changing between the amniotic and allantoic fluid during the hatching process. Also, it provided a new way to study the process of embryo developing.

用一维及二维液体高分辨核磁共振(Nuclear Magnetic Resonance，NMR)方法综合分析了鸡胚羊水和尿囊液的成分，对其中的大多数谱峰进行了归属，发现了一些未经报道的小分子代谢物，为研究胚胎发育过程中各个胚囊中体液的交换和小分子的代谢以及进一步对发育过程中代谢物含量变化的定量研究打下了基础，并为研究胚胎发育的过程提供了新的思路。

In the forth part, the heterotactic enthalpic pairwise interaction coefficients between amino acids and butanediol isomers (1,3-butanediol, 1,4-butanediol and 2,3-butanediol) at 298.15K and 310.15K are discussed.

第五部分：采用密度泛函理论等方法研究了甘氨酸分子分别与丁二醇的三种异构体分子以1：1的比例形成的氢键络合物，从B3LYP6-31G到6-31 G基组水平进行了优化，利用结合能数据讨论了焓对作用系数的差别。

Recently, Shelnutt and co-workers obtained discrete porphyrin nanosheets reprecipitated from their solutions;[3] Sathish and co-workers constructed hexagonal C60 nanosheets using a liquid–liquid interfacial precipitation method;[4] the groups of Yao[5] and Hu[6] prepared singlecrystalline nanosheets of polycyclic aromatics using a surfactant- assisted reprecipitation and a physical vapor transporting method, respectively; and Zhang and co-workers suggested that molecules with intramolecular charge-transfer dipole moments could be grown into quasi-2D nanostructures.

近年来，Shelnutt及其同事由他们的溶液再沉淀获得了离散的卟啉纳米片[3]； Sathish和他的同事用液－液界面沉淀法构建了六边形的C60纳米片[4]； Yao[5]和Hu[6]分别用表面活性剂辅助的再沉淀和物理气相输运法制备了多环芳烃的单晶纳米片；而Zhang和他的同事提出，具有分子内电荷转移偶极矩的分子可以生长成准二维的纳米结构[7]。

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

There are, however, no wide-accepted molecular parameters taken as a reference and no precise γ and A_D obtained simultaneously so far.

本论文报道我们获得的自然丰度下N~(16)O的中红外LMR光谱，并采用最新的联系各同位素分子参数的标度函数将所有已发表的光谱数据和我们测量的实验数据实现统一的标识分析，通过对所有数据的完整一体的最小二乘拟合，得到了迄今为止最完备、最精确的~mN~nO(m=14，15；n=16，17，18)系列分子的结构参数，这些参数的精度与文献结果相比提高了1-2个量级，其中许多参数都是首次获得的。

But we don't care about Battlegrounds.

但我们并不在乎沙场中的显露。

Ah! don't mention it, the butcher's shop is a horror.

啊！不用提了。提到肉，真是糟透了。