查询词典 conformers

The bonding characteristics of these conformers have been investigated with NPA, AIM and NBO analysis.

用自然布居分析、电子密度拓扑分析以及自然键轨道分析研究了Im与CA的结合特征，表明电荷转移作用和氢键作用对复合物的稳定性起重要作用。

The I-V behavior corresponding to different conformers is evaluated by the NEGF method.

使用NEGF方法模拟了二苯乙炔分子处于不同构象时的I-V特性。

These structures are called Conformers.

这些结构我们称为&确定者&。

However, MM can also provide important dynamic parameters, such as energy barriers between different conformers or steepness of a potential energy surface around a local minimum.

但是 MM 也能提供重要的动力学数据，例如不同构象之间的势垒或者势能面最小点附近的坡度。

Because you all have done such a great job and found so many promising conformers, we feel that we can spend the enormous time and effort involved in a complete replication of the data on the old NAS in more worthwhile pursuits, like the deployment of new libraries.

因为大家完成了这么多的任务，而且发现了这么多有效的分子构型，我们感觉我们在复制旧 NAS 上的数据花费了太多的时间，应该关注一下更有意义的事情，比如说配置新分子库。

As temperature increases, PO blocks appear to be stretched conformers and strong inter-chain interaction with the formation of a hydrophobic core in the micellar phase.

随着温度增加，PO链段表现为逐渐伸展的构象伴随着较强的链间相互作用，形成疏水的胶团核。

But the conventional CoM FA exists some defects, including the selection of potential function of molecular field, the determination of bioactive conformers, the molecular alignment and the selection of variable of molecular fields, etc.

但传统的比较分子场分析方法在具体的实现过程中还存在着一些缺陷和不足，包括分子场势能函数的选择，活性构象的确定，分子的叠合以及分子场变量的选取等等。

The hydrogen bonding energies for the twentyα- andβ-peptide conformers were evaluated by the substitution method.

应用取代法估算了这20个α-和β-多肽构象中不同类型的N-H…O=C分子内氢键键能。

In the third part, MP2 and B3LYP methods are employed to study the relative stabilities of conformers of N-Cl glycine using 6-311 G** basis set.

第三部分采用了MP2和B3LYP方法在6-311 G**基组水平下研究了13种N-Cl甘氨酸异构体的相对稳定性。

The calculated results indicate that HOONO and HOONO(superscript +) both have three stable conformers, and HOONO has three structures with imaginary frequencies.

结构优化结果表明，HOONO和HOONO均有三种稳定的构象，HOONO有三个一阶鞍点的结构。

It has been put forward that there exists single Ball point and double Ball points on the symmetrical connecting-rod curves of equilateral mechanisms.

从鲍尔点的形成原理出发，分析对称连杆曲线上鲍尔点的产生条件，提出等边机构的对称连杆曲线上有单鲍尔点和双鲍尔点。

The factory affiliated to the Group primarily manufactures multiple-purpose pincers, baking kits, knives, scissors, kitchenware, gardening tools and beauty care kits as well as other hardware tools, the annual production value of which reaches US$ 30 million dollars.

集团所属工厂主要生产多用钳、烤具、刀具、剪刀、厨具、花园工具、美容套等五金产品，年生产总值3000万美元，产品价廉物美、选料上乘、质量保证，深受国内外客户的青睐