分子

Compound: Any substance compose d of identical molecules consisting of atoms of two or more elements.

化合物：由相同分子所组成的物质，且分子含有两种或两种以上元素的原子。

The water molecules in the nanoscale channels with suitable radius are found to be in the single-file arrangement, and move concertedly in the channel.

利用分子动力学模拟方法，研究处于纳米尺度局域环境中的水分子行为引起了广泛的兴趣。

Therefore it is also very important to understand the electronic transport of a molecular junction by studying the molecular conformation.

因此研究分子器件构型的改变对分子电输运性质的影响有着极其重要的作用。

Secondly, the dynamic conformer searching method was employed to search the minimum energy configuration of molecular EDGA.

由分子动力学构象搜索法寻找到能量最低的分子构象。

In chapter 2,the main research contents and typical works in theoretical research area on amino acids and oligopeptides were introduced.This includes studies performed on structures,electronic properties,weak intramolecular interactions,protonation and deprotonation,conformer conversion,metal ion binding,solution effects and etc.

第2章给出了氨基酸和寡肽分子体系理论计算领域的主要研究内容和研究热点，这包括氨基酸和寡肽分子的稳定结构，电子性质，内部弱相互作用，质子化和去质子化过程，构象转换，金属离子结合及溶液效应等多方面的研究。

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。

The structures and properties of nine derivatives, which are formed between two or three cations and the three active sites of the most stable glycine conformer, have been probed; And the binding strength between the different active sites of glycine and different cations have been compared in BSSE method.33. The activation parameters, coupling matrix element and so forth of Fe4+Gly system have been investigated with the hereto-exchange model and calculation scheme for weak coupling system.

鉴于一个甘氨酸分子就具备三个活性位和人体中大量阳离子的存在，在上述考察了甘氨酸分子的某一活性位结合了一阳离子之后，进一步探讨了其余两个活性位再与一个甚至两个阳离子继续作用所形成的九种衍生物的结构和性质。

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。

Increasing of ionic strength screened the repulsive forces between protein-chitosan, protein-protein at pH 7.4. As a result, the amount of adsorbates was increased. However, higher concentration of supporting electrolyte induced the decrease in BSA adsorption for chitosan chains tended to curling to be conglobation, which resulted in fewer sites to contact with protein.

离子强度的增加，屏蔽了蛋白质与壳聚糖表面、蛋白质-蛋白质分子之间的静电斥力，使得BSA的吸附量增加；而当盐浓度大于0.1 mol/L之后，由于壳聚糖分子链的刚性变小，容易成团，与蛋白质接触面积减小，导致吸附量下降。

The polymeric micelles are composed of inner hydrophilic imidazolium moiety and outer hydrophobic long chains. Thus, these poly are capable of extracting hydrophilic dye such as Congo Red from its aqueous solution into the organic phase to form the supramolecular aggregates.

这些胶束外部具有疏水烷基长链，内部是亲水的极性空腔，对客体分子具有识别、包结、萃取能力，可以高效的将亲水性染料刚果红分子从水相中几乎完全地包结萃取进入有机相。

Singer Leona Lewis and former Led Zeppelin guitarist Jimmy Page emerged as the bus transformed into a grass-covered carnival float, and the pair combined for a rendition of "Whole Lotta Love".

歌手leona刘易斯和前率领的飞艇的吉他手吉米页出现巴士转化为基层所涵盖的嘉年华花车，和一双合并为一移交&整个lotta爱&。

This is Kate, and that's Erin.

这是凯特，那个是爱朗。