分子

Firstly, We have derived the reasonable dissociation limits for the O_2 molecularbased on the general principle of Atomic and Molecular Reaction and the grouptheoretical derivation of molecular electronic states.

首先，在原子分子反应静力学基础上，根据分子电子状态构造群论原理确定出了O_2分子基态X~3Σ_g~-和激发态b~1Σ_g~+合理的离解极限。

Humana Press is a leading publisher of scientific books and journals in molecular biology, neuroscience, cancer research, and medicine in both print and electronic media. Humana's most popular products are the Methods in Molecular Biology series, the Cancer Drug Discovery and Development series, the Contemporary Cardiology series, the Neuromethods series, and the Methods in Molecular Medicine series.

该出版有限公司是全球一个主要的分子生物学、神经系统科学、癌症研究和医学领域的书籍杂志电子版和印刷版出版社，其最主要的出版物是分子生物学方法系列丛书、癌症药物研究和开发丛书、当代心脏病学丛书、神经学方法丛书和分子医学方法。

These humic small molecules are probably the humified products of various compounds in different humification procession. Their composition and amount will be different in different environment. This indicated the complex composition of the humic acid-like geomacromolecules and the various effect in the environment.

这些具有不同性质的腐殖酸小分子可能与腐殖酸形成过程中不同母质来源物质在不同阶段的腐殖化产物有关，并且不同环境中的腐殖酸分子由于其地质条件的差异，所含腐殖酸小分子的组成和数量都不会完全相同，表明腐殖酸类地质大分子物质结构组成的复杂性和在环境中影响的多样性。

Chapter 5 covered the quantum chemistry study of the model molecule (410 atoms) of HupA- Acetylcolinesterase complex at HF/4-31G level with point charge model (1929 point charges) to simulate the environment effect on complex active site.

第五章：用HF/4-31G量子化学方法对单分子状态石杉碱甲、活化状态的石杉碱甲以及石杉碱甲-乙酰胆碱酯酶复合物的模型体系（410原子，1929个点电荷）进行了从头计算研究，指认了对于形成稳定复合物贡献最大的石杉碱甲分子的基团和酶的氨基酸残基，揭示了活性位点中水分子的重要作用。

According to the complex structure of AdSS and its substrate IMP as well as the optimized stable conformation of natural inhibitors, the interaction mode between AdSS and its inhibitors was studied with molecular docking, mechanical optimization and molecular dynamics simulation methods. These results show that the phosphate group and the hydantoin ring of the inhibitors form the pharmacophore model.

基于腺苷酸琥珀酸合成酶与其底物肌苷单磷酸复合物的晶体结构以及获得的天然抑制剂衍生物稳定构象，利用分子对接、分子力学优化及常温分子动力学模拟对AdSS酶与天然抑制剂及其衍生物的相互作用复合物结构进行理论预测。

According to the results of experiments, the mechanism was deducted: the pre-gelatinization starch molecular limited the spread of the other starch molecular and decreased the amount of hydrogenous bond, which lowed the strength of rice noodle. However, the curly starch molecular was propitious to improve the maximum strain.

根据实验结果，推断其机理为：预糊化的淀粉分子限制了其它淀粉分子在糊化过程中的伸展，减小了老化时淀粉形成氢键的数量，从而降低了切粉的强度；卷曲的淀粉分子有助于提高切粉的最大应变。

Furthermore, the NBO calculation implies that relative stabilities of all 15 conformers can be attributed to the steric and hyperconjugation effects. In addition, the result derived from G3MP2 shows that the heats of formation of all conformers are positive and heats of formation of ring conformers are greater than those of chain conformers.

而且，NBO的立体和超共轭分析表明立体交换排斥能和超共轭作用对这些分子的相对稳定性起了重要作用。G3MP2计算结果表明氮氢化合物的生成热均为正，并且环状分子的能量和生成热都高于链状分子。

The monosaccharides in LBP-4 identified by GC were xylose , galactose , mannose , Rhamnose , glucose and arabinose with the molar ratio of 4. 45: 1. 20: 1. 0: 0.98: 0.90: 0.85. The content of calcium, magnesium, zinc and iron in LBP-4a were 127. 9070mg·g〓, 32. 3953mg·g〓, 0.3845mg·g〓 and 0.2930mg·g〓, respectively. The content of galacturnic acid in LBP-4a was 55. 45% while the content of protein is 3. 80%. According to IR spectra, it contains -COOH group,-NH- roup,-OH group,-NH〓 group and β-D-glucose. The backbone of sugar residues chain in LBP-4a were contained 1→6 indican bond according to periodate oxidation and the results of β-elimination reaction indicated that the chain of polysaccharides and protein were connected by O-linked chemical bond. The photograph of LBP-4a got by laser scanning confocal microscope and scanning electron microscope showed that the LBP-4a combined both with each other and with itself in its crystalloid. The crystalloid was flake and anisotropic.

由LBP-4a的红外光谱图知：LBP-4a中含有-COOH、-OH和-NH〓或-NH-基团，糖链中含有β-D-吡喃葡萄糖；高碘酸氧化实验知LBP-4a糖链中不具有连二羟基和连三羟基结构的单糖残基：具有连二羟基结构的单糖残基：具有连三羟基结构的单糖残基=57.0：16.2：1，六碳糖残基的连接中含有1→6连接的糖苷键；通过β消去反应证明LBP-4a中多糖链和氨基酸间为-O-型连接；由激光扫描共聚焦显微镜和扫描电镜对LBP-4a结晶观察结果推测：LBP-4a结晶中同时存在分子间和分子内结合的现象，LBP-4a分子相互结合时，并不是无规则的相互缠绕形成无规线团结构，而是形成片层结构，并且LBP-4a结晶可能具有各向异性的性质。

The removal pathways are: fist, high-energy electrons undergo an inelastic collision with target molecule, and transfers all or part of its kinetic energy to molecule. Inelastic collisions result in a charge to the target molecule such as ionization, dissociation or excitation.

其可能的途经是：首先，高能电子经过与目标分子发生非弹性碰撞，将能量全部或部分传递给分子，使其裂解，激化等；接着，上述被高能电子裂解、激化的分子在臭氧和氧等离子的作用下，被氧化成CO2、CO和H2O。

The contents comprise the classification and principle of molecular dynamics, the interatomic potential, the related finite difference technique, the choice of initial and boundary conditions, the realization and control of equilibrium ensembles, the extraction of useful information and some applications in the materials science.

综述了分子动力学模拟技术的发展，介绍了分子动力学的分类、基本原理、原子间势函数的发展及势参数的确定、相关有限差分算法、初始条件和边界条件的选取、平衡系综及其控制、感兴趣量的提取以及分子动力学模拟在材料科学中的一些应用。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。