分子的

The process of the removal of a apolar molecule or the hydrophobic moieties from water can be considered as two steps: One is the destructuring of the water in the vicinity of the surface of the solute molecules, and the other is the cavity holding the hydrocarbon molecule collapses.

非极性分子或极性分子的疏水部分从水中逸出的过程可视为由两部分组成：一是非极性分子周围的水分子的有序排列结构被破坏；二是水中容纳非极性分子的空穴倒坍。

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。

In this thesis, we focus on the theory for the interaction of molecular dipole moment with external electric field and use the numerical simulation to investigate the rotational state-selection of polar molecules in a hexapole electric field and the laser-field role of alignment or orientation for molecules based on semi-classical treatment, the detail is the numerical calculation for a quantum mechanical treatment of molecules and their interaction with the external field and a classical electrodynamical treatment for static electric field.

本文研究是在描述分子偶极矩（永久偶极矩或诱导偶极矩）和外电场相互作用的基础上，我们建立了对分子态选择和角动量取向、准直研究的半经典理论框架（即分子体系状态、能量及与外场相互作用使用量子理论描述，分子的运动轨迹使用经典电动力学描述），并利用数值计算方法对静电场和随时间变化电场作用下分子的转动态选择、取向和准直过程进行了研究。

A single molecule of glucose in an anaerobic environment is converted to two ATP molecules and two lactate molecules.

一个分子的葡萄糖在厌氧环境中转换为两个三磷酸腺苷分子和两名乳酸分子。

The molecular radius and molar volume in gas, the dipole moment in gas, water and methanol, the sum of negative Mülliken charges and the frontier molecular orbital were also calculated at the same level.

在气相条件下计算了分子的半径及分子的体积，并在气相、水和甲醇介质中计算了分子的偶极矩、分子中原子的Mülliken电荷、分子的前线轨道。

A new theoretical model, the 2CLJDQP potential function, was developed for linear molecules, which takes into account dipole, quadrupole and induction effects as well as the rotation of the dipole out of the molecular axis. The energy parameters were optimized for various types of fluids. With the modified mixing rules, the potential parameters obtained from homonuclear molecules can be used to calculate the second virial coefficients of heteronuclear molecules. The model was also successfully extended to triatomic molecules. Analysis of the contributions to the second virial coefficients of long-range interactions shows that the molecular interactions introduced in the present model, such as, the induction effects, cannot be neglected.

建立了全新的线型分子2CLJDQP势能模型，考虑了偶极作用、四极作用及诱导作用的影响，还考虑了极轴与分子轴不平行的情况；回归了多种线型分子的势能参数；通过改进混合规则，可应用同核线型分子的势能参数直接计算异核线型分子的第二维里系数；扩展该模型可用于线型三原子分子计算；讨论了各长程引力项对第二维里系数的贡献，结果表明本模型引入诱导作用等是十分必要的。

Three models (star-shaped, H-shaped, and comb-shaped polyethylenes) are used to study the crystallization behavior of low-density polyethylene at the molecular level by means of molecular dynamics simulation.

3采用星型、&H&型、梳型三种结构的聚合物分子模型，利用分子动力学模拟，从分子水平上探讨了低密度聚乙烯模型分子的结晶机制。

In this study, according to the classification and activity of auxin plant hormones the authors carry out docking experiments with four auxins, IAA, 1-NAA, 2,4-D, 2-NAA, and the receptor.

依据生长素分子的分类以及生长素活性的不同，选取四种生长素分子IAA， 1-NAA， 2，4-D， 2-NAA分别与生长素受体分子进行分子对接计算研究。

The results of its intrinsic fluorescence spectroscopy and fluorescence phase diagram showed that when the guanidine hydrochloride concentration in denaturation solution was about 1.0 mol/L, there existed a partially folded intermediate of Bacillus amyloliquefaciens a-amylase during its unfolding procedure, which followed a three-state model; the result of its fluorescence probe showed that when the guanidine hydrochloride concentration in denaturation solution was about 1.0 mol/L, there existed some stable hydrophobic regions, which could interact with a hydrophobic reagent 8-anilino-1-naphthalene sulfonic acid, in the partially folded intermediate of Bacillus amyloliquefaciens a-amylase; and the results of fluorescence quenching using acrylamide and potassium iodide as quenchers showed the distribution of Trp residues in Bacillus amyloliquefaciens a-amylase in different denaturation solution, with the maximum number (8) of tryptophan residues in a partially folded intermediate Bacillus amyloliquefaciens a-amylase molecule could be quenched by potassium iodide; and the results of their protein electrophoresis and SEC showed that no aggregate or aggregate precipitation of Bacillus amyloliquefaciens a-amylase formed during the whole unfolding procedure of Bacillus amyloliquefaciens a-amylase induced by guanidine hydrochloride.

内源荧光光谱和荧光相图结果表明，当变性液中盐酸胍浓度约为1.0 mol/L时，芽孢杆菌a-淀粉酶的去折叠过程中出现一个部分折叠中间体，其去折叠过程符合&三态模型&；荧光探针结果表明，在溶液中盐酸胍浓度约为1.0 mol/L时，中间态芽孢杆菌a-淀粉酶分子中存在着能够与探针分子1-苯胺基-8-萘磺酸结合的稳定的疏水区域；荧光猝灭研究给出了不同程度变性的淀粉液化芽孢杆菌a-淀粉酶中的Trp的分布情况，结果表明中间态芽孢杆菌a-淀粉酶分子中能够被碘化钾猝灭的位于分子表面的色氨酸残基数目达到最大的8个；蛋白电泳和体积排阻色谱结果表明，在盐酸胍诱导的芽孢杆菌a-淀粉酶分子的整个去折叠过程中，不会以共价键或非共价键形式形成芽孢杆菌a-淀粉酶分子之间的集聚体或集聚体沉淀。

The correlation coefficient of retention time the molecular radius or molar volume, the dipole moment, the sum of negative Mülliken charges and LUMO are more than 0.9957 using multiple linear regression.

用保留时间与分子的半径或分子的体积、分子的偶极矩、分子中总的Mülliken负电荷、分子的最低空轨道能量作多元回归分析，相关系数大於0.9957。

The labia have now been sutured together almost completely.The drains and the Foley catheter come out at the top.

此刻阴唇已经几乎完全的缝在一起了，排除多余淤血体液的管子和Foley导管从顶端冒出来。

To get the business done, I suggest we split the difference in price.

为了做成这笔生意，我建议我们在价格上大家各让一半。