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.

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。

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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。

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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。

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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。

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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。

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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

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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。

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The classification of DNA conformers and its significance

DNA构象体的分类及其意义初探

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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。

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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。

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Mrs Thatcher agreed to discuss these questions.

她同意谈这些问题.

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Becky Thatcher had stopped coming to school.

贝基?撒切尔不来上学了.

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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.

词典精选例句

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.

词典精选例句

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.

演讲部分

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。

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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。

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However, met-II obeys the concurrent two-sites model during polymerization, which can be attributed to the existence of "racemic-like" conformer in its system.

然而，催化剂met-Ⅱ在聚合过程中遵循双活性中心模型，可推测在催化剂met-Ⅱ体系中，有较为稳定的类外消旋体构象的存在。

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The results show that the atom H at C ( 2) is β-H, so the absolute configuration of the compound is the S conformer.

由计算结果推测该化合物分子结构中C（2）上的H在β位，即C（2）的绝对构型为S型。

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Conformer Study on 18-Crown-6

18-冠醚-6的构象研究

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