分子

The binding energy of imprinted molecule with functional monomer was calculated by using the density functional theory method.

采用密度泛函方法计算功能单体与印迹分子的结合能，以与目标分子结合能最大的单体分子来合成分子印迹聚合物。

QTL Mapping and molecular tagging of resistant genes to TuMV and black rot: The QTLs and their genetic effects of the genes resistant to TuMV and Black rot were mapped and dissected on the basis of the radish molecular genetic linkage map and with the multi-QTL model. It was found that 4 target QTLs intensively locating in LG3 and LG5 linkage groups.

萝卜分子遗传图谱的构建：利用同时对萝卜TuMV和黑腐病存在明显抗性差异的自交系构建了包括360个单株的F2分离群体，以此群体为研究对象，首次采用优化的萝卜SRAP分子标记技术和SSR分子标记技术相结合的方法，构建萝卜分子遗传图谱，该图谱包括9个连锁群，由196个标记组成，图谱总长度736.2 cM，平均图距3.76 cM.4。

Major research work and conclusions are summarized as follows:1 The development of molecular distillation are reviewed in respect of the principle, model research and application; The technical and structure parameters are analyzed with respect to the evaporation rate and separation factor.2 Based on analysis of heat transfer and mass transfer process in WFMD, the discretization forms of bow wave ordinary differential equations and film partial differential equations are obtained with Runge-Kutta method and finite difference method respectively.

主要工作与研究结果如下： 1 综述分子蒸馏技术的应用及其发展现状，从分子蒸馏技术的原理、模型研究及其应用的发展等进行了系统评述；并结合蒸发速率和分离效率这两个评价分子蒸馏效果的重要指标，对刮膜分子蒸馏器工艺参数与结构参数进行了分析与讨论。

As the Brownian movement of water quickened, the solvency must enhanced as consequence, therefore, the chance of the small water molecular clusters entering the cell wall would be increased and affect the biomacromolecule.

如果我们将微观水分子簇宏观化，可以得出小水分子簇甚至单个水分子簇与周围的物质接触面积增大，那么水分子与周围物质之间的相互作用必然加快。

The detailed pathological lesions and the dynamic location of AEV in natural and experimental cases of chicken, chickling and embryos were reported. And AEV agar gel precipitin antigen and an inactivated oil-emulsion vaccine against AE were produced.

本项实验研究，旨在过去工作的基础上，利用分子生物学、分子免疫学的技术手段，探讨和揭示AE发生发展过程中的某些分子发病学机理的问题，并试图建立一种具有普遍指导意义的动物分子病理学研究的工作模型。

Structures of Na~+-AD ion-complexes with 1 or 2 H2O molecules were obtained. It was found that H2O can bond with Na~+ in the structure of Na~+-AD to form Na-O van der Waals bond. H2O molecule can also bond with N or O atoms in AD moiety to form H-bonds as N-H…Ow or O…Hw-Ow. The former process takes place more easily. The most stable structures of Na~+-AD ion-complexes with 1 and 2 H2O molecules are W-C7AB and 2W-C7AB, respectively.αB conformer of Na~+-AD can not exist in the presence of 2 H2O molecules.

研究发现水分子可以结合在Na~+-AD络合离子中的Na~+附近形成Na-OW范德华键，也可以与Na~+-AD络合离子骨架结构中电负性较强的N或O原子结合形成N-H…OW或O…HW-OW氢键，相对而言，水分子更容易结合在Na~+-AD络合离子中的Na~+位置，Na~+-AD最稳定的带1个或2个水分子的结构分别为W-C7AB和2W-C7AB，Na~+-AD络合离子的αB构象在2分子水存在的情况下完全消失。

The influences of the inclusion of Na~+ into each conformer (C7AB, C7"AB, C7eqB, C5A, C7axB orα"B) of AD molecule on the Ramachandran angles of molecular backbone and the hydrogen bonds in AD moiety were discussed in detail. It was found that in the forming process of bidentate structures of Na~+-AD ion-complexes, the original H-bonds in AD molecule were fully broken down, accompanying with the new formation of the two Na-O bonds.

论文中详细探讨了Na~+-AD络合离子六种构象的空间构型，分析了丙氨酸二肽与Na~+作用过程中AD分子骨架Ramachandran角及分子内N(1)–H(1)…O(2)、N(2)–H(2)…O(1)、N(1)–H(1)…N(2)和N(2)–H(2)…N(1)氢键的变化，研究发现Na~+与AD分子形成双齿结构时，AD骨架中原先的氢键全部被破坏，继而形成了两个新的Na-O键；Na~+与AD分子形成单齿络合离子时，AD骨架中原先的氢键或者得到增强或者断裂之后出现新的强度更大的氢键。

Among the 10 descriptors, the coplanarity of three phenyl substituents with the imidazole ring, the hydrogen-bond acceptance, the molecular weight and logP are the most important factors for the modulation efficacy.

借助半经验分子轨道法AM1和从头计算法RHF/6-31G计算得到分子的多种描述因子，采用多元线性回归方法进行了结构药效分析，基于分子的结构参数、接受氢键的能力、脂水分配系数等对药物分子半有效剂量的影响提出一套拟合效果比较理想的构效关系方程，其复相关系数和标准偏差分别为0.897和0.323。

In the single crystal of C60 with a FCC structure,positron mainly appears outside the C60 molecule.The main annihilation space is the interspace between molecules.The calculated positron bulk lifetime in C60 is 352ps, which agrees with experiment value of 356ps in literature.In carbon nanotube bundles with different dimeters,as the diameter of carbon nanotubes increases,the main space where positron appears changes from the interspace of carbon tubes to the space inside carbon tubes,the radio between positron annihilation with valence eletrons and core eletrons becomes larger,the positron bulk lifetime in carbon nanotube increase rapidly first and come to be a constant at the end.The calculated positron lifetime of carbon nanotube with a dimeter of 0.8～1.6ns is 332～470ps,which agrees with the experiment value of 394ps.Positron annihilation has been studied in widly used compound semiconductors.

计算结果表明：在片层结构的石墨晶体中，正电子主要在石墨层间的空隙中湮没，计算出的石墨中的正电子寿命为208 pS，与文献中的实验结果215 ps符合很好；在金刚石单晶中，正电子主要在碳原子之间的空隙中存在并发生湮没，计算出的金刚石中的正电子寿命为115 ps，文献中的实验结果110 ps左右符合；在面心立方结构的C60晶体中，正电子主要在C60分子球壳内外侧及分子之间存在，C60球形分子中心正电子分布很少，正电子的湮没区域集中在C60分子之间的空隙区域，计算出的C60中的正电子寿命为352 ps与文献中的实验结果356ps相符合；对于不同管径碳米管束中的正电子分布，随着碳纳米管直径的增加，碳纳米管束中的正电子由主要在碳纳米管管间的区域出现转变为主要在碳纳米管管内中心的区域出现：碳纳米管束中的正电子与碳原子的价电子的湮没概率变得越来越大，与核心电子的湮没概率变得越来越小；碳纳米管束中正电子的湮没寿命先迅速增大，而后趋于一定值。

A large number of bond-type complexes, as long as the hydrogen of the molecules covalently coupled to the molecular approach in an electronegative atom up, that constitutes a hydrogen bond, there are intramolecular hydrogen bonds and intermolecular hydrogen bonds of the points, will affect the formation of complex reaction carried out, such as in solution adding dioxa cyclohexane, or tetrahydrofuran, will reduce the alkylation reaction rate.

氢键型络合物为数众多，只要含氢的分子以共价键方式耦合到分子中一个电负性原子上去，即构成氢键，有分子内氢键和分子间氢键之分，络合物的形成将会影响反应的进行，如在溶液中加入二氧杂环己烷或四氢呋喃，都会降低烷基化反应速率。

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。