Comparing with the relative energies of the alanine-α-pentapeptide conformers obtained by B3LYP/ 6-31G method, it can be concluded that the special hydrogen method is quite reasonable for prediction of the conformation stability of alanine-α-pentapeptides.

This result agrees with the calculated value 71.48 kJ/ mol of free energy of activation for the interconversion between the conformers.

由低能量构象转化为高能量构象所需活化能为75.66kJ/mol.这一结果与动态NMR实验计算的71.48kJ/mol活化自由能数值相符。

Different intramolecular hydrogen bond interactions can also significantly change the components of several molecular orbits near HOMO orbital of the asparagine conformers, resulting in a pronounced difference in their vertical ionization energy values.

分子内氢键还可以显著改变天冬酰胺HOMO轨道附近的几个轨道的成分，因而造成不同构型垂直电离能数值有显著差异。

The outcome indicates that the conformers with the boron atom combines with O are relative stable ones with the combination energies of ( 95.5) kJ/ mol and 93.4 kJ/ mol.

结果表明，B与O直接结合的构型比较稳定，其稳定化能分别为955和934kJ/mol。

For larger peptides such as penta-, and hexapeptides, our calculations also show that some of their conformers must undergo significant structural changes, due to the confinement of the host.

对于较大尺寸的肽，比如五肽、六肽，我们的计算也显示了由于受到宿主的限制作用，其某些构象必须经历显著的构象变化。

The relative stability of total 111 conformers of Alanine-glycine tri-and tetra-peptide was estimated by the special hydrogen method and by B3LYP/ 6-31G method.

使用特殊氢方法预测丙氨酸甘氨酸混合三肽和四肽分子共111个构象的相对稳定性，并与B3LYP/6-31G方法的相对能量比较，得到了满意的结果。

Geometries of the isolated donor and acceptor have been optimized using B3LYP/ 6-31G method. Two relative stable conformers P and T of the complex have been obtained with the symmetry of C s.

首先在B3LYP/631G水平上对给体和受体进行构型优化，然后采用优化的给受体构型在Cs对称性下计算得到两种相对稳定的复合物构象P和T。

There are four configurational isomers and every configuration has several different conformers of germacrane derivatives, which tend to exist as the most stable conformers.

吉马烷型倍半萜是众多倍半萜结构骨架类型中最为丰富的一种。

This method is demonstrated by an example that sixteen virtual bio-active compounds were generated starting from HIV-1 protease inhibitors pharmacophore in this work. The results of conformation analysis showed that the pharmacophore is contained in the favorite conformers of the generated structure.

经过对HIV-1蛋白酶抑制剂药效团进行虚拟活性化合物生成，得到了16个虚拟活性化合物，通过构象分析发现生成的化合物满足药效团的限制条件。

Theoretical Study on the Conformers and the C& C Bond Reaction Activity of Oxalyl Chloride Cation

草酰氯一价正离子构象及其碳&碳键反应活性的理论研究

We observed that VST has two conformers ( trans and cis) exchanging slowly in DPC micelles.

我们观察到在DPC胶束中，VST存在两种构象（反式和顺式）NMR时间尺度上的快交换现象。

The classification of DNA conformers and its significance

DNA构象体的分类及其意义初探

Comparing the results in solution with the gas-phase ones, the charge separation of the third excited singlet states of both conformers is very good.

与气相结果相比，复合物溶剂条件下两种构象的第三激发单重态均发生完全电荷分离。

Then single point energy calculations using larger basis sets ( 6-311+ G ( 2df) and aug-cc-pVDZ) and vibrational analysis and natural bond orbital analysis are carried out on the 5 optimized conformers.

对各构型进行了更大基组（6311+G（2df）和aug cc pVDZ）的单点能量计算。

Mrs Thatcher agreed to discuss these questions.

她同意谈这些问题.

Becky Thatcher had stopped coming to school.

贝基?撒切尔不来上学了.

Margaret Thatcher was their hero, their saviour, the one person they knew they could trust.

在他们眼里,玛格丽特·撒切尔是一位英雄, 是他们的救世主, 也是他们最能信赖的人.

Whether Margaret Thatcher goes down in history as a great leader remains to be seen.

玛格丽特·撒切尔能否作为一名伟大的领袖而被载入史册,还有待证实.

If Margaret Thatcher wins, she will be more a Leader than a Prime Minister.

如果玛格丽特-撒切尔获胜, 她将成为首领,而不是首相.

The most important results are: ( 1) On the ground state, the barrier of HMB's IPT is only 20.0180 kJ/ mol ( for versa conformer) and 37.9819 kJ/ mol ( for parallel conformer), so the rate of IPT is fast.

本研究主要结论：（1）基态时HMB的IPT势垒只有20.0180kJ/mol（反式）和37.9819kJ/mol（顺式），分子中存在着快速的IPT。

An active conformer of the imidazolinone compounds has been obtained by adopting different conformational search methods.

从三维角度出发，采取不同的构象搜索方法得到了咪唑啉酮类化合物分子的活性构象。