查询词典 molecular

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。

Molecular conformation calculations were made for two possible conformers(eclipsed and staggered with respect to the methyl group)of the compound Calculated results show that:the stable conformer of pyruvic acid is the eclipsed one;The BLYP/6-31G* and scaled HF/6-31G* frequencies correspond well with each other and with available experimental assignment of the normal vibrational modes.

结果表明：在丙酮酸分子的两种构象中，重叠式比较稳定*B3LYP计算得到的构型参数与实验结果比较一致；在振动频率的计算中，BLYP未标度力场所计算的非CH3伸缩振动基频预测值和实验值的平均绝对偏差为10.4cm-1；而HF标度力场的平均绝对偏差为17.9cm-1。

1H NMR spectroscopic analysis of aromatic protons combined with theoretical analysis of molecular structures proved the existence of two rotational isomers at 300 K, as well as a rapid interconversion equilibrium at 330 K for both compounds Ⅰ and Ⅱ. However, only one conformer exists for compound Ⅲ and puerarin containing 7-phenolic hydroxyl instead of propyl in A-ring as the case of compounds Ⅰ and Ⅱ. Based on UV-Visible absorption data of neutral and basic solutions, and on the density function calculations, the 7-phenolic hydroxyl group in A-ring was found to be more acidic than the 4'-phenolic hydroxyl group in B-ring. The mechanism of derivation reaction and the structure-reactivity relationship of puerarin as an antioxidant were further discussed.

其中7-丙基葛根素Ⅱ属于新型取代衍生物；变温1H NMR和理论计算结果表明，在300 K时，葛根素和4'-丙基葛根素以单一构型存在；而7，4'-二丙基葛根素和7-丙基葛根素则存在两种核磁可分辨的旋转异构体，当温度升至330 K时，两种异构体可以相互转化；通过对比分析葛根素及其衍生物脱质子产物的紫外可见吸收光谱并结合理论计算，确定了A环上7位酚羟基比B环上4'位酚羟基先脱去质子，并由此进一步阐明了葛根素衍生化反应机理以及在抗氧化作用中可能的活性位点和结构活性关系。

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。

Based on the structural theory of general systems this paper sets forth a general mathematical model of material levels which include atoms molecules and molecular congeries .

微观还原论无法揭示物质涌现性的根源，以及物质结构与性质之间的相互关系，基于一般系统结构理论，建立了物质在原子，原子基团，分子和分子聚集体等层次上的统一的数学模型，即物质系统结构模型，通过对该模型的数学分析，研究了环境与物质结构，物质行为，物质状态之间的相互关系。

In this research, swainsonine contents of three Oxytropis species were determined by the high performance liquid chromatography coupled to mass spectrometry. The population genetic diversity was also studied and the swainsonine related molecular markers were screened by ISSR. In vitro fungi cultures from the individual plant of O. glabra were performed and microbiological morphology of the colony and the conidiophore were investigated. The 5.8S rDNA/ITS sequences of fungi amplified from total DNA in both plants and fungal endophytes were studied. These sequences were analysed and compared, and they were also compared to the 5.8S rDNA/ITS sequence of fungal enduphyte Embellisia sp. L12 from the O.lambertii, O.sericea and A.mollisimus distributed in USA.

本研究采用高效液相色谱-质谱联用法测定了三种棘豆植物的苦马豆素含量；通过ISSR分子标记技术对三种棘豆种群遗传多样性及其苦马豆素相关标记进行了研究；将小花棘豆植物单株进行体外真菌培养，研究了菌落和分生孢子的微生物形态学特性，从植物总DNA和相同植株培养的真菌总DNA扩增真菌的5.8SrDNA/ITS区，进行了DNA序列分析与排序；联系单株小花棘豆的苦马豆素含量测定和内生真菌ITS序列分析结果，与从美国分布的二种棘豆(O.lambertii、O.sericea)和一种黄芪(A.mollisimus)中分离的内生真菌埃里砖格孢属Embellisia sp.L12株得到的结果进行了比较。

Based on macromorphological and micromorphological characters, as well as conidium ornamentation observed with scanning electron microscopy, Aspergillus sp. D-l was affiliated to Aspergillus Section Versicolores. Further, DNA sequence of the internal transcribed spacer was used as the molecular characteristic, and analyzed with the DNAMAN 5.2.2 program and the Mega 3.0 program.

采用真菌核糖体基因内转录间隔区序列作为分子标记，利用DNAMAN 5.2.2和Mega 3.0等软件对其进行同源性和进化关系分析，在种的水平上将Aspergillus sp.D-1归属为Aspergillus versicolor，并将该菌株命名为A.versicolor D-1。

To solve this problem, we consider that use of tissue-specific regulative elements in construction of plasmid vector for molecular conjugate vector may limit the expression of foreign gene to targeting cells further.

为解决这一问题，我们考虑在构建分子偶联载体中的重组质粒表达载体时，应用组织细胞特异性调控序列，以期在转录水平进一步限制外源基因的表达于靶细胞中，从而保证受体介导基因转移的靶向性，同时可望导致外源基因的高效表达。

However, molecular conjugate vector containing adenovirus could enter cells via adenovirus receptor which exists on large range type of cell membrane, its cell targeting is affected.

然而，由于在不同组织细胞膜存在腺病毒受体，分子偶联载体可能通过腺病毒受体进入细胞内，致使基因转移靶向性受到影响。

With the as-obtained data, molecular conjugation degree and its effects on the optical anisotropy were discussed.

利用所测数据讨论了分子的共轭程度及大小对分子光学各向异性的影响。

It is suggested that TDS can be used as a new method for the analysis of pedogenesis and climatic change.

总之，热处理过程中磁化率的变化能非常灵敏地反映磁性矿物的转化情况，而且，这种转化往往与样品所经历的土壤化作用强度密切相关，因此，TDS可做为分析成土作用强度和古气候变化的一种新方法。

Therefore, in this chapter, I will research into the conflict and contradiction of the paternity. Also, in this novel, the father's behavior of "He who loves well chastises well." is quite suspicious, one of the reasons is that the father thought his son belonged to him. And then, this thesis quoted Lacan's theory to touch upon that someone who has accepted the concept of patriarchal society, he will be influenced for his whole life. That also reveals that human being has no choice sometimes in this society.

因此本章会先就父子关系的冲突与矛盾做深入的探讨，小说中的父亲似有对儿子爱之深责之切的行为，其原因可能在於父亲将儿子视为所有物所致；其次，论文将引用拉冈相关理论，讨论在父权社会中，不论身分为何，只要是已受父权社会观念根深蒂固影响的人物，终生都将受其所苦，此也揭示出人生存於社会上的无奈。